Summary

IMPPAT Phytochemical identifier: IMPHY007291

Phytochemical name: Heptane

Synonymous chemical names:
heptane, n-heptane

External chemical identifiers:
CID:8900, ChEMBL:CHEMBL134658, ChEBI:43098, ZINC:ZINC000001691363, FDASRS:456148SDMJ, SureChEMBL:SCHEMBL699, MolPort-001-783-726

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Chemical structure information

SMILES:
CCCCCCC

InChI:
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChIKey:
IMNFDUFMRHMDMM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC

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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: 0.349

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Chemical structure download