ChemFOnt: Showing chemical card for 1-Methylethyl heptanoic acid (CFc000075065)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:17 UTC

Chemfont ID

CFc000075065

Molecule Identification

Common Name

1-Methylethyl heptanoic acid

Definition

1-methylethyl heptanoic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 1-methylethyl heptanoic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. 1-methylethyl heptanoic acid can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylethyl heptanoate	Generator
Propan-2-yl heptanoic acid	HMDB
Heptanoate, 1-methylethyl ester	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.268

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

propan-2-yl heptanoate

Traditional Name

isopropyl heptanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3

InChI Key

RMQUEHVMCJEEOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094654)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.17	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	21.35 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

HMDB0094654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

454194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520710

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Methylethyl heptanoic acid (CFc000075065)

MOL for CFc000075065 (1-Methylethyl heptanoic acid)

3D MOL for CFc000075065 (1-Methylethyl heptanoic acid)

3D SDF for CFc000075065 (1-Methylethyl heptanoic acid)

3D-SDF for CFc000075065 (1-Methylethyl heptanoic acid)

PDB for CFc000075065 (1-Methylethyl heptanoic acid)

3D PDB for CFc000075065 (1-Methylethyl heptanoic acid)

SMILES for CFc000075065 (1-Methylethyl heptanoic acid)

INCHI for CFc000075065 (1-Methylethyl heptanoic acid)

Structure for CFc000075065 (1-Methylethyl heptanoic acid)

3D Structure for CFc000075065 (1-Methylethyl heptanoic acid)