Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018142

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

Synonymous chemical names:
Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester

External chemical identifiers:
CID:CID_551220

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Chemical structure information

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

DeepSMILES:
CCCOC=O)CCC=O)OCC)C))))CC)C)))C)C)))))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.011

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Chemical structure download