Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008111

Phytochemical name: Geranyl heptanoate

Synonymous chemical names:
geranyl heptanoate, geranyl-n-heptanoate

External chemical identifiers:
CID:CID_6450452, SureChEMBL:SCHEMBL7707399

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Chemical structure information

SMILES:
CCCCCCC(=O)OC/C=C(/CCC=C(C)C)\C

InChI:
InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+

InChIKey:
NSMHPPLPBQPIQJ-DTQAZKPQSA-N

DeepSMILES:
CCCCCCC=O)OC/C=C/CCC=CC)C)))))\C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.709

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Chemical structure download