Summary

IMPPAT Phytochemical identifier: IMPHY015696

Phytochemical name: Geranyl benzoate

Synonymous chemical names:
geranyl benzoate, geranylbenzoate

External chemical identifiers:
CID:5353011, ChEBI:156234, ZINC:ZINC000001851043, FDASRS:B4M42WH83V, SureChEMBL:SCHEMBL584936, MolPort-003-960-001

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Chemical structure information

SMILES:
C/C(=CCOC(=O)c1ccccc1)/CCC=C(C)C

InChI:
InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

InChIKey:
YDVXYTIIPGKIJP-NTCAYCPXSA-N

DeepSMILES:
C/C=CCOC=O)cccccc6))))))))))/CCC=CC)C

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

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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 Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.283

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Chemical structure download