Summary

IMPPAT Phytochemical identifier: IMPHY001929

Phytochemical name: 4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one

Synonymous chemical names:
blumenol c

External chemical identifiers:
CID:118284

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Chemical structure information

SMILES:
CC(CCC1C(=CC(=O)CC1(C)C)C)O

InChI:
InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3

InChIKey:
UEEJDIUOCUCVHN-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CC=O)CC6C)C)))))C)))))O

Functional groups:
CC(=O)C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.653

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Chemical structure download