Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004670

Phytochemical name: (3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene

Synonymous chemical names:
geijerene, Geijerene, (3S,4S)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexene

External chemical identifiers:
CID:CID_10607083, CID:CID_12310053, ZINC:ZINC000085798589

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Chemical structure information

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

InChI:
InChI=1S/C12H18/c1-5-12(4)9-7-6-8-11(12)10(2)3/h5-6,8,11H,1-2,7,9H2,3-4H3/t11-,12+/m0/s1

InChIKey:
BGDQCKOAZKTOFV-NWDGAFQWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.968

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Chemical structure download