Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005990

Phytochemical name: 2-Methyl-4-heptanone

Synonymous chemical names:
2-methyl-4-heptanone, 2-Methyl-4-heptanone, 2-methyl 4-heptanone, 2-methy-heptan-4-one

External chemical identifiers:
CID:CID_69378, ZINC:ZINC000001845920, SureChEMBL:SCHEMBL104701, MolPort-003-911-874

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Chemical structure information

SMILES:
CCCC(=O)CC(C)C

InChI:
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3

InChIKey:
AKRJXOYALOGLHQ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CCC)C

Functional groups:
CC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.085

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Chemical structure download