Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate

C19H24OSe — CID 11121565

IUPACSe-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate
SMILESCC(C)=C[C@@H]1[C@@H](/C(C)=C/C(=O)[Se]c2ccccc2)C1(C)C
InChIInChI=1S/C19H24OSe/c1-13(2)11-16-18(19(16,4)5)14(3)12-17(20)21-15-9-7-6-8-10-15/h6-12,16,18H,1-5H3/b14-12+/t16-,18-/m1/s1
InChIKeyOWCAOXYDGDDXSS-UZICZHQRSA-N
MW347.36 g/mol
LogP3.73
Rot. Bonds5

About Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate

Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate (PubChem CID 11121565) has the molecular formula C19H24OSe and a molecular weight of 347.36 g/mol. Its IUPAC name is Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate.

Molecular Properties

Compound NameSe-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate
PubChem CID11121565
Molecular FormulaC19H24OSe
Molecular Weight347.36 g/mol
Exact Mass348.10
IUPAC NameSe-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate
SMILESCC(C)=C[C@@H]1[C@@H](/C(C)=C/C(=O)[Se]c2ccccc2)C1(C)C
InChIInChI=1S/C19H24OSe/c1-13(2)11-16-18(19(16,4)5)14(3)12-17(20)21-15-9-7-6-8-10-15/h6-12,16,18H,1-5H3/b14-12+/t16-,18-/m1/s1
InChIKeyOWCAOXYDGDDXSS-UZICZHQRSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate 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 Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate?
The IUPAC name of Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate (CID 11121565) is Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate.
What is the SMILES notation for Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate?
The canonical SMILES for Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate is CC(C)=C[C@@H]1[C@@H](/C(C)=C/C(=O)[Se]c2ccccc2)C1(C)C.
What is the InChIKey of Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate?
The InChIKey is OWCAOXYDGDDXSS-UZICZHQRSA-N. The full InChI is InChI=1S/C19H24OSe/c1-13(2)11-16-18(19(16,4)5)14(3)12-17(20)21-15-9-7-6-8-10-15/h6-12,16,18H,1-5H3/b14-12+/t16-,18-/m1/s1.
What are the key properties of Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate?
Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate has a molecular weight of 347.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (E)-3-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]but-2-eneselenoate is sourced from PubChem (CID 11121565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).