Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018098

Phytochemical name: (2E,6E)-Farnesyl benzoate

Synonymous chemical names:
(2E,6E)-Farnesyl benzoate

Chemical structure information

SMILES:
C/C(=C\COC(=O)c1ccccc1)/CC/C=C(/CCC=C(C)C)\C

InChI:
InChI=1S/C22H30O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-24-22(23)21-14-6-5-7-15-21/h5-7,10,12,14-16H,8-9,11,13,17H2,1-4H3/b19-12+,20-16+

InChIKey:
IBDUXGXSPANFLU-YEFHWUCQSA-N

DeepSMILES:
C/C=C\COC=O)cccccc6))))))))))/CC/C=C/CCC=CC)C)))))\C

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

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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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 1.144

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Chemical structure download