Summary

IMPPAT Phytochemical identifier: IMPHY015354

Phytochemical name: 3-Methylhexane

Synonymous chemical names:
3-methylhexane

External chemical identifiers:
CID:11507, ChEMBL:CHEMBL31377, ChEBI:143848, FDASRS:1J3ZK6L6VY, SureChEMBL:SCHEMBL38448, MolPort-002-502-003

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Chemical structure information

SMILES:
CCCC(CC)C

InChI:
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

InChIKey:
VLJXXKKOSFGPHI-UHFFFAOYSA-N

DeepSMILES:
CCCCCC))C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Saturated hydrocarbons

ClassyFire Subclass: Alkanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.997

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Chemical structure download