ChemFOnt: Showing chemical card for 3-hydroxynona-4,6-dienoic acid (CFc000320551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:55 UTC

Chemfont ID

CFc000320551

Molecule Identification

Common Name

3-hydroxynona-4,6-dienoic acid

Definition

TRANS,TRANS-3-HYDROXYNONA-4,6-DIENOIC ACID, also known as trans,trans-3-hydroxynona-4,6-dienoate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. TRANS,TRANS-3-HYDROXYNONA-4,6-DIENOIC ACID is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans,trans-3-HYDROXYNONA-4,6-dienoate	Generator

Chemical Formula

C₉H₁₄O₃

Average Molecular Weight

170.208

Monoisotopic Molecular Weight

170.094294311

IUPAC Name

3-hydroxynona-4,6-dienoic acid

Traditional Name

3-hydroxynona-4,6-dienoic acid

CAS Registry Number

Not Available

SMILES

CCC=CC=CC(O)CC(O)=O

InChI Identifier

InChI=1S/C9H14O3/c1-2-3-4-5-6-8(10)7-9(11)12/h3-6,8,10H,2,7H2,1H3,(H,11,12)

InChI Key

DXBPYWYTZPHKMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.31 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.35	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.47 m³·mol⁻¹	ChemAxon
Polarizability	18.73 Å³	ChemAxon
Number of Rings	0	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

Not Available

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

57374116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxynona-4,6-dienoic acid (CFc000320551)

MOL for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

3D MOL for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

3D SDF for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

3D-SDF for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

PDB for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

3D PDB for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

SMILES for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

INCHI for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

Structure for CFc000320551 (3-hydroxynona-4,6-dienoic acid)

3D Structure for CFc000320551 (3-hydroxynona-4,6-dienoic acid)