Summary

IMPPAT Phytochemical identifier: IMPHY014973

Phytochemical name: (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

Synonymous chemical names:
l-alpha-pinene

External chemical identifiers:
CID:12223113

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Chemical structure information

SMILES:
CC1=CC[C@H]2CC1C2(C)C

InChI:
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m0/s1

InChIKey:
GRWFGVWFFZKLTI-IENPIDJESA-N

DeepSMILES:
CC=CC[C@H]CC6C4C)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.714

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Chemical structure download