Summary

IMPPAT Phytochemical identifier: IMPHY016410

Phytochemical name: 3(10)-Caren-4-ol, acetoacetic acid ester

Synonymous chemical names:
3(10)-caren-4-ol,acetoacetic acid ester

External chemical identifiers:
CID:538448

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Chemical structure information

SMILES:
CC(=O)CC(=O)OC1CC2C(CC1=C)C2(C)C

InChI:
InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3

InChIKey:
DHNXISVLIUCUHP-UHFFFAOYSA-N

DeepSMILES:
CC=O)CC=O)OCCCCCC6=C)))C3C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C1

Scaffold Graph/Node level:
CC1CCC2CC2C1

Scaffold Graph level:
CC1CCC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Beta-keto acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 2.246

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Chemical structure download