[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate

C13H16O3Se — CID 175712221

IUPAC[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(CC)c1ccc([Se]C)cc1
InChIInChI=1S/C13H16O3Se/c1-4-12(14)16-13(15,5-2)10-6-8-11(17-3)9-7-10/h4,6-9,15H,1,5H2,2-3H3
InChIKeyWMKNDDZBJVYEBN-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.35
Rot. Bonds5

About [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate

[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate (PubChem CID 175712221) has the molecular formula C13H16O3Se and a molecular weight of 299.23 g/mol. Its IUPAC name is [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate
PubChem CID175712221
Molecular FormulaC13H16O3Se
Molecular Weight299.23 g/mol
Exact Mass300.03
IUPAC Name[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(CC)c1ccc([Se]C)cc1
InChIInChI=1S/C13H16O3Se/c1-4-12(14)16-13(15,5-2)10-6-8-11(17-3)9-7-10/h4,6-9,15H,1,5H2,2-3H3
InChIKeyWMKNDDZBJVYEBN-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-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 [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate?
The IUPAC name of [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate (CID 175712221) is [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate is C=CC(=O)OC(O)(CC)c1ccc([Se]C)cc1.
What is the InChIKey of [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate?
The InChIKey is WMKNDDZBJVYEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3Se/c1-4-12(14)16-13(15,5-2)10-6-8-11(17-3)9-7-10/h4,6-9,15H,1,5H2,2-3H3.
What are the key properties of [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate?
[1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate has a molecular weight of 299.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-methylselanylphenyl)propyl] prop-2-enoate is sourced from PubChem (CID 175712221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).