Summary

IMPPAT Phytochemical identifier: IMPHY017386

Phytochemical name: Formic acid, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester

Synonymous chemical names:
trans-nerolidyl formate

External chemical identifiers:
CID:5363406

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Chemical structure information

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

InChI:
InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+

InChIKey:
GJPVEZJRYIBIOD-RVDMUPIBSA-N

DeepSMILES:
O=COCCC/C=C/CCC=CC)C)))))C)))))C=C))C

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

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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, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Farnesane sesquiterpenoids

NP-Likeness score: 2.849

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Chemical structure download