Summary

IMPPAT Phytochemical identifier: IMPHY016889

Phytochemical name: (1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde

Synonymous chemical names:
β-betulenal

External chemical identifiers:
CID:101641323, ZINC:ZINC000013383794

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Chemical structure information

SMILES:
O=C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,10,13-14H,1,4-5,7-9H2,2-3H3/b12-6+/t13-,14-/m1/s1

InChIKey:
PDGJMGSNVOPQRK-BARLUBHISA-N

DeepSMILES:
O=C/C=C/CCC=C)[C@@H][C@@H]CC9))CC4)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCC2CCC12

Scaffold Graph/Node level:
CC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.271

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Chemical structure download