Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001111

Phytochemical name: Dodecane

Synonymous chemical names:
dodecane, dodecane, n, Dodecane, n-dodecane

External chemical identifiers:
CID:CID_8182, ChEMBL:CHEMBL30959, ChEBI:CHEBI:28817, ZINC:ZINC000001531085, FDASRS:11A386X1QH, SureChEMBL:SCHEMBL27754, MolPort-001-783-725

---

Chemical structure information

SMILES:
CCCCCCCCCCCC

InChI:
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey:
SNRUBQQJIBEYMU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC

Link to spectral information:
MSBNK-MSSJ-MSJ00085, MSBNK-Fac_Eng_Univ_Tokyo-JP005756

---

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: 0.204

---

Chemical structure download