3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one

C15H18O2Se — CID 58884147

IUPAC3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one
SMILESO=C1CCCC([Se]CCC(=O)c2ccccc2)C1
InChIInChI=1S/C15H18O2Se/c16-13-7-4-8-14(11-13)18-10-9-15(17)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyCVPZYXMZIOGWIA-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.31
Rot. Bonds5

About 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one

3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one (PubChem CID 58884147) has the molecular formula C15H18O2Se and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one.

Molecular Properties

Compound Name3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one
PubChem CID58884147
Molecular FormulaC15H18O2Se
Molecular Weight309.27 g/mol
Exact Mass310.05
IUPAC Name3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one
SMILESO=C1CCCC([Se]CCC(=O)c2ccccc2)C1
InChIInChI=1S/C15H18O2Se/c16-13-7-4-8-14(11-13)18-10-9-15(17)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyCVPZYXMZIOGWIA-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one?
The IUPAC name of 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one (CID 58884147) is 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one.
What is the SMILES notation for 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one?
The canonical SMILES for 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one is O=C1CCCC([Se]CCC(=O)c2ccccc2)C1.
What is the InChIKey of 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one?
The InChIKey is CVPZYXMZIOGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2Se/c16-13-7-4-8-14(11-13)18-10-9-15(17)12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2.
What are the key properties of 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one?
3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one has a molecular weight of 309.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one is sourced from PubChem (CID 58884147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).