Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000124

Phytochemical name: (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate

Synonymous chemical names:
(e,e)-farnesyl propionate+

External chemical identifiers:
CID:CID_6431104, ZINC:ZINC000033952711, SureChEMBL:SCHEMBL3089610

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Chemical structure information

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

InChI:
InChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+

InChIKey:
XFACLYNWBJYMCK-IUBLYSDUSA-N

DeepSMILES:
CCC=O)OC/C=C/CC/C=C/CCC=CC)C)))))\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: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.641

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Chemical structure download