Summary

IMPPAT Phytochemical identifier: IMPHY017586

Phytochemical name: Pivalic acid

Synonymous chemical names:
pivalic acid

External chemical identifiers:
CID:6417, ChEMBL:CHEMBL322719, ChEBI:45133, ZINC:ZINC000000007993, FDASRS:813RE8BX41, SureChEMBL:SCHEMBL3613, MolPort-001-779-774

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Chemical structure information

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

InChI:
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

InChIKey:
IUGYQRQAERSCNH-UHFFFAOYSA-N

DeepSMILES:
OC=O)CC)C)C

Functional groups:
CC(=O)O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 0.249

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Chemical structure download