Summary

IMPPAT Phytochemical identifier: IMPHY017243

Phytochemical name: 2,2,4,6,6-Pentamethylheptane

Synonymous chemical names:
heptane, 2,2,4,6,6-pentamethyl-

External chemical identifiers:
CID:26058, ChEBI:77509, ZINC:ZINC000002242996, FDASRS:A8289P68Y2, SureChEMBL:SCHEMBL134615, MolPort-006-120-454

---

Chemical structure information

SMILES:
CC(CC(C)(C)C)CC(C)(C)C

InChI:
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

InChIKey:
VKPSKYDESGTTFR-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C)C)))CCC)C)C

---

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: -0.051

---

Chemical structure download