benzyl 2-methylprop-2-enoate

C11H12O2 — CID 17236

IUPACbenzyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyAOJOEFVRHOZDFN-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.31
Rot. Bonds3

About benzyl 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate (PubChem CID 17236) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate
PubChem CID17236
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namebenzyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKeyAOJOEFVRHOZDFN-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-methylprop-2-enoate 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 benzyl 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate (CID 17236) is benzyl 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate?
The InChIKey is AOJOEFVRHOZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3.
What are the key properties of benzyl 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate is sourced from PubChem (CID 17236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).