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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:56 -0600
Update Date	2015-09-08 17:48:56 -0600
Secondary Accession Numbers	ECMDB24070
Identification
Name:	Alpha-CEHC
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x9c168a2c> Close
Synonyms:	a-CEHC α-CEHC
Chemical Formula:	C16H22O4
Weight:	Average: 278.3435 Monoisotopic: 278.151809192
InChI Key:	AXODOWFEFKOVSH-UHFFFAOYSA-N
InChI:	InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)
CAS number:	Not Available
IUPAC Name:	3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid
Traditional IUPAC Name:	α-cehc
SMILES:	CC1=C(C)C2=C(CCC(C)(CCC(O)=O)O2)C(C)=C1O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Benzopyrans
Sub Class	1-benzopyrans
Direct Parent	1-benzopyrans
Alternative Parents	Alkyl aryl ethers Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1-benzopyran Alkyl aryl ether Benzenoid Oxacycle Monocarboxylic acid or derivatives Ether Carboxylic acid Carboxylic acid derivative Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	a small molecule (CPD-11962 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.21 g/L ALOGPS logP 2.9 ALOGPS logP 3.88 ChemAxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.4 ChemAxon pKa (Strongest Basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 66.76 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 77.38 m³·mol⁻¹ ChemAxon Polarizability 30.5 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-08iu-4090000000-8ca9dbe51872599f7689 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-0ab9-9104300000-89eb4eb596d64c263298 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - Linear Ion Trap , negative splash10-001i-0090000000-5984299071d9bd578a66 View in MoNA LC-MS/MS LC-MS/MS Spectrum - Linear Ion Trap , positive splash10-03di-0940000000-e94cb5537d42ecca8f25 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-0490000000-5a4d681fd73f355a6058 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-014i-0930000000-b419f254c71bb6124ca1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-07br-2900000000-5c87bdb630cb5c9afc3e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-0190000000-eb3543747e604b52ab09 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0bw9-1490000000-1c600a1fe465c3eb7993 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-9810000000-c76ff537508835c548e2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-0190000000-5a9a1904b542c448007a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03di-0790000000-0ce3fe0382fcea303038 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00kb-7900000000-805173297214fa41fc0a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-0090000000-54b37056d244a02c63ec View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-0090000000-34fb2875b590a256850b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-02tc-2490000000-b524618831ea011c0e2a View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 626842 HMDB ID HMDB0001518 Pubchem Compound ID 9943542 Kegg ID Not Available ChemSpider ID 8119154 Wikipedia ID Not Available BioCyc ID Not Available