ChemFOnt: Showing chemical card for 3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid (CFc000128357)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:44 UTC

Chemfont ID

CFc000128357

Molecule Identification

Common Name

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid

Definition

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on 3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoate	Generator

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.396

Monoisotopic Molecular Weight

332.162373873

IUPAC Name

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid

Traditional Name

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1=C(O)C(C=CC(O)=O)=C(O)C=C1O

InChI Identifier

InChI=1S/C19H24O5/c1-12(2)5-4-6-13(3)7-8-14-16(20)11-17(21)15(19(14)24)9-10-18(22)23/h5,7,9-11,20-21,24H,4,6,8H2,1-3H3,(H,22,23)

InChI Key

CQLWBLXGZDMMRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Hydroxycinnamic acid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzenetriol
Phloroglucinol derivative
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147948)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.78	ALOGPS
logP	4.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.05 m³·mol⁻¹	ChemAxon
Polarizability	36.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0147948

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid (CFc000128357)

MOL for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

3D MOL for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

3D SDF for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

3D-SDF for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

PDB for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

3D PDB for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

SMILES for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

INCHI for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

Structure for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)

3D Structure for CFc000128357 (3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]prop-2-enoic acid)