2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione

C14H16O2Se — CID 13213547

IUPAC2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione
SMILESCC(C)C1([Se]c2ccccc2)C(=O)CCC1=O
InChIInChI=1S/C14H16O2Se/c1-10(2)14(12(15)8-9-13(14)16)17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHQNZEPFZUUBEDB-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.76
Rot. Bonds3

About 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione

2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione (PubChem CID 13213547) has the molecular formula C14H16O2Se and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione
PubChem CID13213547
Molecular FormulaC14H16O2Se
Molecular Weight295.24 g/mol
Exact Mass296.03
IUPAC Name2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione
SMILESCC(C)C1([Se]c2ccccc2)C(=O)CCC1=O
InChIInChI=1S/C14H16O2Se/c1-10(2)14(12(15)8-9-13(14)16)17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHQNZEPFZUUBEDB-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione 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-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione?
The IUPAC name of 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione (CID 13213547) is 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione.
What is the SMILES notation for 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione?
The canonical SMILES for 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione is CC(C)C1([Se]c2ccccc2)C(=O)CCC1=O.
What is the InChIKey of 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione?
The InChIKey is HQNZEPFZUUBEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2Se/c1-10(2)14(12(15)8-9-13(14)16)17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione?
2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione has a molecular weight of 295.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylselanyl-2-propan-2-ylcyclopentane-1,3-dione is sourced from PubChem (CID 13213547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).