methyl 2-prop-2-enylbenzoate

C11H12O2 — CID 10487503

IUPACmethyl 2-prop-2-enylbenzoate
SMILESC=CCc1ccccc1C(=O)OC
InChIInChI=1S/C11H12O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3-5,7-8H,1,6H2,2H3
InChIKeyNBVDMJZRLITQRO-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-prop-2-enylbenzoate

methyl 2-prop-2-enylbenzoate (PubChem CID 10487503) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 2-prop-2-enylbenzoate.

Molecular Properties

Compound Namemethyl 2-prop-2-enylbenzoate
PubChem CID10487503
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl 2-prop-2-enylbenzoate
SMILESC=CCc1ccccc1C(=O)OC
InChIInChI=1S/C11H12O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3-5,7-8H,1,6H2,2H3
InChIKeyNBVDMJZRLITQRO-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-prop-2-enylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enylbenzoate?
The IUPAC name of methyl 2-prop-2-enylbenzoate (CID 10487503) is methyl 2-prop-2-enylbenzoate.
What is the SMILES notation for methyl 2-prop-2-enylbenzoate?
The canonical SMILES for methyl 2-prop-2-enylbenzoate is C=CCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-prop-2-enylbenzoate?
The InChIKey is NBVDMJZRLITQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h3-5,7-8H,1,6H2,2H3.
What are the key properties of methyl 2-prop-2-enylbenzoate?
methyl 2-prop-2-enylbenzoate has a molecular weight of 176.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enylbenzoate is sourced from PubChem (CID 10487503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).