Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008373

Phytochemical name: cis-Chrysanthenyl isobutyrate

Synonymous chemical names:
cis-Chrysanthenyl isobutyrate, cis-chrysanthenyl isobutyrate, (z)-chrysanthenyl isobutyrate

External chemical identifiers:
CID:CID_6431449

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Chemical structure information

SMILES:
O=C(C(C)C)OC1[C@H]2CC=C([C@@H]1C2(C)C)C

InChI:
InChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12?/m1/s1

InChIKey:
OSMPHXXLRXFVBK-UBNQGINQSA-N

DeepSMILES:
O=CCC)C))OC[C@H]CC=C[C@@H]6C6C)C)))C

Functional groups:
COC(C)=O, 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: 2.467

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Chemical structure download