Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018244

Phytochemical name: 4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone

Synonymous chemical names:
4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone

External chemical identifiers:
CID:CID_550361

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Chemical structure information

SMILES:
CC(C1CCC(=O)C=C1)CCC=C(C)C

InChI:
InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3

InChIKey:
CIIUTVUZULBJKL-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)C=C6))))))CCC=CC)C

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

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.088

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Chemical structure download