Summary

IMPPAT Phytochemical identifier: IMPHY016773

Phytochemical name: Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate

Synonymous chemical names:
neryl phenylacetate

External chemical identifiers:
CID:91694682

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Chemical structure information

SMILES:
O=C(Oc1ccccc1)CC/C=C(CCC=C(C)C)/C

InChI:
InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-18(19)20-17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11-

InChIKey:
PCXFODQCJDGIDX-WJDWOHSUSA-N

DeepSMILES:
O=COcccccc6)))))))CC/C=CCCC=CC)C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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-Likeness score: 1.094

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Chemical structure download