Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018201

Phytochemical name: Nerylacetone

Synonymous chemical names:
Nerylacetone

External chemical identifiers:
CID:CID_1713001, ZINC:ZINC000015121415, FDASRS:KZ9PY9FK2P, SureChEMBL:SCHEMBL790270, Molport-003-938-739

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Chemical structure information

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

InChI:
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChIKey:
HNZUNIKWNYHEJJ-XFXZXTDPSA-N

DeepSMILES:
C/C=C/CCC=O)C)))))/CCC=CC)C

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

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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: Fatty acids, Terpenoids

NP Classifier Superclass: Apocarotenoids, Fatty acyls

NP Classifier Class: Apocarotenoids (Ψ-), Hydrocarbons

NP-Likeness score: 2.115

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Chemical structure download