ChemFOnt: Showing chemical card for Sterculic acid (CFc000238018)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:53 UTC

Chemfont ID

CFc000238018

Molecule Identification

Common Name

Sterculic acid

Definition

Sterculic acid, also known as 9,10-MT 9C-18:1 or sterculia-saeure, 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. Based on a literature review a significant number of articles have been published on Sterculic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octyl-1-cyclopropene-1-octanoic acid	ChEBI
8-(2-Octyl-cycloprop-1-enyl)-octansaeure	ChEBI
9,10-Methylene-9-octadecenoic acid	ChEBI
9,10-MT 9C-18:1	ChEBI
Omega-(2-N-octylcycloprop-1-enyl)octanoic acid	ChEBI
Sterculia-saeure	ChEBI
Sterculinic acid	ChEBI
Sterculinsaeure	ChEBI
2-Octyl-1-cyclopropene-1-octanoate	Generator
9,10-Methylene-9-octadecenoate	Generator
Omega-(2-N-octylcycloprop-1-enyl)octanoate	Generator
Sterculinate	Generator
Sterculate	Generator

Chemical Formula

C₁₉H₃₄O₂

Average Molecular Weight

294.4721

Monoisotopic Molecular Weight

294.255880332

IUPAC Name

8-(2-octylcycloprop-1-en-1-yl)octanoic acid

Traditional Name

sterculic acid

CAS Registry Number

None

SMILES

CCCCCCCCC1=C(CCCCCCCC(O)=O)C1

InChI Identifier

InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

InChI Key

PQRKPYLNZGDCFH-UHFFFAOYSA-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:9261 )
monounsaturated fatty acid (CHEBI:9261 )
cyclopropenyl fatty acid (CHEBI:9261 )
Carbocyclic fatty acids (C08366 )
Fatty acids (C08366 )
Carbocyclic fatty acids (LMFA01140018 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258495)

Food

Nut

Peanut (FooDB: FOOD00016)

Herb and spice

Herb

Roselle (FooDB: FOOD00447)

Not Available

Delta9-desaturase inhibitor (HMDB: HMDB0258495)

Juvabional (HMDB: HMDB0258495)

Industrial application

Agriculture

Pesticide

Insecticide (HMDB: HMDB0258495)

Pesticide (HMDB: HMDB0258495)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	6.37	ALOGPS
logP	6.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	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	15	ChemAxon
Refractivity	89.56 m³·mol⁻¹	ChemAxon
Polarizability	38.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon