Summary

IMPPAT Phytochemical identifier: IMPHY011001

Phytochemical name: (S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate

Synonymous chemical names:
lyratol acetate, lyratyl acetate

External chemical identifiers:
CID:91710264, ZINC:ZINC000014583970

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Chemical structure information

SMILES:
C=C[C@H](C(=C)C)/C=C(/COC(=O)C)C

InChI:
InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1

InChIKey:
MYZPBDIATBBLPX-PMDBQALLSA-N

DeepSMILES:
C=C[C@H]C=C)C))/C=C/COC=O)C))))C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.447

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Chemical structure download