Secondary metabolite:Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester



EOCID000387
Summary

sCentInDB Chemical identifier: EOCID000387

Chemical name: Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester

Molecular formula: C16H30O4

SMILES: CC(COC(=O)C(C(C(=O)OC(C)C)C(C)C)(C)C)C

InChI: InChI=1S/C16H30O4/c1-10(2)9-19-15(18)16(7,8)13(11(3)4)14(17)20-12(5)6/h10-13H,9H2,1-8H3

InChIKey: JIYRKVLLOCBJHR-UHFFFAOYSA-N

Chemical classification

Kingdom: Organic compounds

Superclass: Lipids and lipid-like molecules

Class: Fatty Acyls

Subclass: Fatty acid esters

Synonymous chemical name(s):
2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester pentanoic acid, pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester

External chemical identifier(s):
CID:551220, CHEMSPIDER:479512

Spectrabase ID: 4tI9EAdmcCZ

Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
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