Structural Complex
Chemical ID: A1JHJ
IUPAC Name: (~{E})-dodec-4-enoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C12 H22 O2
Molecular weight: 198.302
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 14
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (~{E})-dodec-4-enoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8+
InChIKey InChI 1.06 GCORITRBZMICMI-CMDGGOBGSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCC/C=C/CCC(O)=O
SMILES CACTVS 3.385 CCCCCCCC=CCCC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCC/C=C/CCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC=CCCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 5282730
SureChEMBL SCHEMBL249392
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