Summary

IMPPAT Phytochemical identifier: IMPHY017483

Phytochemical name: 3-(Hydroxy-phenyl-methyl)-2,3-dimethyl-octan-4-one

Synonymous chemical names:
3-(hydroxy-phenyl-methyl)-2,3-dimethyl-octan-4-one

External chemical identifiers:
CID:559104

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Chemical structure information

SMILES:
CCCCC(=O)C(C(c1ccccc1)O)(C(C)C)C

InChI:
InChI=1S/C17H26O2/c1-5-6-12-15(18)17(4,13(2)3)16(19)14-10-8-7-9-11-14/h7-11,13,16,19H,5-6,12H2,1-4H3

InChIKey:
AFTFRXZRXLDFGT-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)CCcccccc6))))))O))CC)C))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP-Likeness score: 0.085

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Chemical structure download