Eugenyl benzoate

C17H16O3 — CID 62362

IUPAC(2-methoxy-4-prop-2-enylphenyl) benzoate
SMILESCOC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2
InChIInChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
InChIKeyZOGNBLKDKPCKGB-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.40
Rot. Bonds6

About Eugenyl benzoate

Eugenyl benzoate (PubChem CID 62362) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) benzoate.

Molecular Properties

Compound NameEugenyl benzoate
PubChem CID62362
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) benzoate
SMILESCOC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2
InChIInChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
InChIKeyZOGNBLKDKPCKGB-UHFFFAOYSA-N
XLogP4.40
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Eugenyl Acetate
CID 7136
Phenyl benzoate
CID 7169
Gingerenone A
CID 5281775
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
Isoeugenyl acetate
CID 876160
3',4'-Dimethoxyflavone
CID 688674
p-CRESYL PHENYLACETATE
CID 60997
4-Ethoxy-3-methoxybenzaldehyde
CID 67116
Ethyl vanillin isobutyrate
CID 673160
Eugenol isovalerate
CID 3085213
Isoeugenol, acetate
CID 7137

Frequently Asked Questions

What is the IUPAC name of Eugenyl benzoate?
The IUPAC name of Eugenyl benzoate (CID 62362) is (2-methoxy-4-prop-2-enylphenyl) benzoate.
What is the SMILES notation for Eugenyl benzoate?
The canonical SMILES for Eugenyl benzoate is COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2.
What is the InChIKey of Eugenyl benzoate?
The InChIKey is ZOGNBLKDKPCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3.
What are the key properties of Eugenyl benzoate?
Eugenyl benzoate has a molecular weight of 268.31 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Eugenyl benzoate is sourced from PubChem (CID 62362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).