Structural Complex
Chemical ID: A1ETW
IUPAC Name: [(~{Z})-icos-11-enyl] ethanoate
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C22 H42 O2
Molecular weight: 338.568
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 20
Heavy Atoms: 24
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(~{Z})-icos-11-enyl] ethanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-
InChIKey InChI 1.06 PYVDPRZZYPCYBD-KHPPLWFESA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCCCCOC(C)=O
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCCCCOC(C)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCCC/C=C\CCCCCCCCCCOC(=O)C
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC=CCCCCCCCCCCOC(=O)C
Chemical Database Mapping
Database Reference ID
PubChem 11493805
ChEBI 180029
ZINC ZINC000059725386
SureChEMBL SCHEMBL1301359
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