Summary

IMPPAT Phytochemical identifier: IMPHY016704

Phytochemical name: 2,2,4-Trimethylpentane

Synonymous chemical names:
isooctane

External chemical identifiers:
CID:10907, ChEMBL:CHEMBL1797261, ChEBI:62805, ZINC:ZINC000001671132, FDASRS:QAB8F5669O, SureChEMBL:SCHEMBL23992, MolPort-003-926-821

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Chemical structure information

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

InChI:
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

InChIKey:
NHTMVDHEPJAVLT-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C)C)))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: -0.011

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Chemical structure download