Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018147

Phytochemical name: Octane

Synonymous chemical names:
Octane

External chemical identifiers:
CID:CID_356, ChEMBL:CHEMBL134886, ChEBI:CHEBI:17590, ZINC:ZINC000001529191, FDASRS:X1RV0B2FJV, SureChEMBL:SCHEMBL3298, Molport-001-783-723

---

Chemical structure information

SMILES:
CCCCCCCC

InChI:
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

InChIKey:
TVMXDCGIABBOFY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC

---

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: 0.305

---

Chemical structure download