Isovalerate

HCID 3587356

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)CC(=O)[O-]
InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-M
Molecular formula: C5H9O2-
Average molar mass: 101.12 g/mol

Overview

Isovalerate is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.

Names & identifiers

Preferred name: Isovalerate
IUPAC: 3-methylbutanoate

Names & synonyms

3-methylbutanoateisovalerateCHEBI:48942RefChem:10878545711-68-2isopropylacetate3-Methylbutyratedelphinateisopentanoateisovalerianatebeta-methylbutyrate3-methyl-n-butyrate

Show more names

BDBM50269962AKOS024437493DB-002761Q27121396

Database identifiers

PubChem CID: 3587356
ChEBI: CHEBI:48942
Nikkaji: J958.142A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: -1
Complexity: 61

Related reactions

9 records

New reaction record

HRID 113769As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 166254As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 207298As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 453951As reactantuspto-grants-2013_07

HRID 1201767As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1569072As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1574176As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2138640As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…