Structural Complex
Chemical ID: A1J28
IUPAC Name: Butyl Cinnamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C13 H16 O2
Molecular weight: 204.265
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 15
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 butyl (~{E})-3-phenylprop-2-enoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
InChIKey InChI 1.06 OHHIVLJVBNCSHV-MDZDMXLPSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCOC(=O)\C=C\c1ccccc1
SMILES CACTVS 3.385 CCCCOC(=O)C=Cc1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCOC(=O)/C=C/c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CCCCOC(=O)C=Cc1ccccc1
Chemical Database Mapping
Database Reference ID
PubChem 5273465
ChEBI 192913
ZINC ZINC000001697361
SureChEMBL SCHEMBL119510
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