Summary

IMPPAT Phytochemical identifier: IMPHY011240

Phytochemical name: (3s,4r)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexanone

Synonymous chemical names:
geigerone, geijerone

External chemical identifiers:
CID:191055

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Chemical structure information

SMILES:
C=C[C@@]1(C)CCC(=O)C[C@H]1C(=C)C

InChI:
InChI=1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3/t11-,12-/m0/s1

InChIKey:
TYUCDLXRFGFSBR-RYUDHWBXSA-N

DeepSMILES:
C=C[C@@]C)CCC=O)C[C@H]6C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

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: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.976

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Chemical structure download