Summary

IMPPAT Phytochemical identifier: IMPHY016668

Phytochemical name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-dimethylbenzene

Synonymous chemical names:
geranyl-p-cymene

External chemical identifiers:
CID:91751355

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Chemical structure information

SMILES:
C/C(=CCc1cc(C)ccc1C)/CCC=C(C)C

InChI:
InChI=1S/C18H26/c1-14(2)7-6-8-15(3)10-12-18-13-16(4)9-11-17(18)5/h7,9-11,13H,6,8,12H2,1-5H3/b15-10+

InChIKey:
IKVVTAAICQTCAL-XNTDXEJSSA-N

DeepSMILES:
C/C=CCcccC)ccc6C)))))))))/CCC=CC)C

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

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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: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.206

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Chemical structure download