Structural Complex
Chemical ID: A1J27
IUPAC Name: Methyleugenol
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: C11 H14 O2
Molecular weight: 178.228
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 13
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1,2-dimethoxy-4-prop-2-enyl-benzene
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
InChIKey InChI 1.06 ZYEMGPIYFIJGTP-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(CC=C)cc1OC
SMILES CACTVS 3.385 COc1ccc(CC=C)cc1OC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CC=C
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CC=C
Chemical Database Mapping
Database Reference ID
PubChem 7127
ChEBI 4918
ZINC ZINC000000388674
SureChEMBL SCHEMBL113794
HMDB HMDB0031864
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