ethenyl benzoate

C9H8O2 — CID 13037

IUPACethenyl benzoate
SMILESC=COC(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyKOZCZZVUFDCZGG-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.99
Rot. Bonds2

About ethenyl benzoate

ethenyl benzoate (PubChem CID 13037) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is ethenyl benzoate.

Molecular Properties

Compound Nameethenyl benzoate
PubChem CID13037
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Nameethenyl benzoate
SMILESC=COC(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyKOZCZZVUFDCZGG-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl benzoate?
The IUPAC name of ethenyl benzoate (CID 13037) is ethenyl benzoate.
What is the SMILES notation for ethenyl benzoate?
The canonical SMILES for ethenyl benzoate is C=COC(=O)c1ccccc1.
What is the InChIKey of ethenyl benzoate?
The InChIKey is KOZCZZVUFDCZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2.
What are the key properties of ethenyl benzoate?
ethenyl benzoate has a molecular weight of 148.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl benzoate is sourced from PubChem (CID 13037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).