prop-2-enyl benzoate

C10H10O2 — CID 11406

IUPACprop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKeyLYJHVEDILOKZCG-UHFFFAOYSA-N
MW162.19 g/mol
LogP2.03
Rot. Bonds3

About prop-2-enyl benzoate

prop-2-enyl benzoate (PubChem CID 11406) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is prop-2-enyl benzoate.

Molecular Properties

Compound Nameprop-2-enyl benzoate
PubChem CID11406
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Nameprop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKeyLYJHVEDILOKZCG-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl benzoate?
The IUPAC name of prop-2-enyl benzoate (CID 11406) is prop-2-enyl benzoate.
What is the SMILES notation for prop-2-enyl benzoate?
The canonical SMILES for prop-2-enyl benzoate is C=CCOC(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl benzoate?
The InChIKey is LYJHVEDILOKZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2.
What are the key properties of prop-2-enyl benzoate?
prop-2-enyl benzoate has a molecular weight of 162.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl benzoate is sourced from PubChem (CID 11406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).