Summary

IMPPAT Phytochemical identifier: IMPHY015722

Phytochemical name: Heptyl valerate

Synonymous chemical names:
heptyl pentanoate, heptyl valerate

External chemical identifiers:
CID:79544, ZINC:ZINC000001584002, FDASRS:LR3J9VC6SC, SureChEMBL:SCHEMBL2696955

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Chemical structure information

SMILES:
CCCCCCCOC(=O)CCCC

InChI:
InChI=1S/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3

InChIKey:
YJARPRLGQQFGOI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CCCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.205

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Chemical structure download