Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002649

Phytochemical name: 2-Methylheptane

Synonymous chemical names:
methylheptane, 2-methylheptane

External chemical identifiers:
CID:CID_11594, ChEBI:CHEBI:88849, ZINC:ZINC000001615323, FDASRS:YU6SU8CCVB, SureChEMBL:SCHEMBL23993, MolPort-002-501-956

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Chemical structure information

SMILES:
CCCCCC(C)C

InChI:
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

InChIKey:
JVSWJIKNEAIKJW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC)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: 0.699

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Chemical structure download