ChemFOnt: Showing chemical card for (Z)-3-Methyl-4-decenoic acid (CFc000012265)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:17 UTC

Chemfont ID

CFc000012265

Molecule Identification

Common Name

(Z)-3-Methyl-4-decenoic acid

Definition

(Z)-3-Methyl-4-decenoic acid occurs in fragrance of the oil of cassie (Acacia farnesiana

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-3-Methyl-4-decenoate	Generator
(4Z)-3-Methyldec-4-enoate	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

(4Z)-3-methyldec-4-enoic acid

Traditional Name

(4Z)-3-methyldec-4-enoic acid

CAS Registry Number

24404-67-9

SMILES

CCCCC\C=C/C(C)CC(O)=O

InChI Identifier

InChI=1S/C11H20O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h7-8,10H,3-6,9H2,1-2H3,(H,12,13)/b8-7-

InChI Key

WZZXDQPNKLAUNI-FPLPWBNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031063)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031063)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031063)

Source

Endogenous

Endogenous (HMDB: HMDB0031063)

Animal

Animal (HMDB: HMDB0031063)

Exogenous

Food

Food (HMDB: HMDB0031063)

Exogenous (HMDB: HMDB0031063)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031063)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031063)

Lipid metabolism pathway (HMDB: HMDB0031063)

Cellular process

Cell signaling (HMDB: HMDB0031063)

Biochemical process

Lipid transport (HMDB: HMDB0031063)

Role

Biological role

Energy source (HMDB: HMDB0031063)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031063)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.51	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	55.14 m³·mol⁻¹	ChemAxon
Polarizability	21.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003065

KNApSAcK ID

Not Available

Chemspider ID

35013311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751127

PDB ID

Not Available

ChEBI ID

171835

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-3-Methyl-4-decenoic acid (CFc000012265)

MOL for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

3D MOL for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

3D SDF for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

3D-SDF for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

PDB for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

3D PDB for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

SMILES for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

INCHI for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

Structure for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)

3D Structure for CFc000012265 ((Z)-3-Methyl-4-decenoic acid)