Summary

IMPPAT Phytochemical identifier: IMPHY014016

Phytochemical name: cis-Pinonic acid

Synonymous chemical names:
cis-pinonic acid

External chemical identifiers:
CID:719233, ZINC:ZINC000000119281, SureChEMBL:SCHEMBL4905394, MolPort-028-949-905

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Chemical structure information

SMILES:
OC(=O)C[C@H]1C[C@H](C1(C)C)C(=O)C

InChI:
InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/m1/s1

InChIKey:
SIZDUQQDBXJXLQ-SFYZADRCSA-N

DeepSMILES:
OC=O)C[C@H]C[C@H]C4C)C))C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC1

Scaffold Graph/Node level:
C1CCC1

Scaffold Graph level:
C1CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.632

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Chemical structure download