(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate

C15H16O3 — CID 142818938

IUPAC(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=Cc1ccccc1OC(=O)C(=C)CCC1CO1
InChIInChI=1S/C15H16O3/c1-3-12-6-4-5-7-14(12)18-15(16)11(2)8-9-13-10-17-13/h3-7,13H,1-2,8-10H2
InChIKeyYLPFXLZILAKJOG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.97
Rot. Bonds6

About (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate

(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 142818938) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Name(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID142818938
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=Cc1ccccc1OC(=O)C(=C)CCC1CO1
InChIInChI=1S/C15H16O3/c1-3-12-6-4-5-7-14(12)18-15(16)11(2)8-9-13-10-17-13/h3-7,13H,1-2,8-10H2
InChIKeyYLPFXLZILAKJOG-UHFFFAOYSA-N
XLogP2.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate 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 (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate (CID 142818938) is (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate is C=Cc1ccccc1OC(=O)C(=C)CCC1CO1.
What is the InChIKey of (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is YLPFXLZILAKJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-12-6-4-5-7-14(12)18-15(16)11(2)8-9-13-10-17-13/h3-7,13H,1-2,8-10H2.
What are the key properties of (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate?
(2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 244.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenylphenyl) 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 142818938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).