Summary

IMPPAT Phytochemical identifier: IMPHY008168

Phytochemical name: Neodecanoic acid

Synonymous chemical names:
neodecanoic acid

External chemical identifiers:
CID:62838, ZINC:ZINC000001849686, FDASRS:3HN3T2UTE6, SureChEMBL:SCHEMBL23925, MolPort-001-792-721

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Chemical structure information

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

InChI:
InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)

InChIKey:
YPIFGDQKSSMYHQ-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCCCC)C)C

Functional groups:
CC(=O)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 acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 0.468

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Chemical structure download