2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione

C15H16O3 — CID 24807565

IUPAC2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
SMILESCC1(CCC(=O)c2ccccc2)C(=O)CCC1=O
InChIInChI=1S/C15H16O3/c1-15(13(17)7-8-14(15)18)10-9-12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyXVJFFUIEUZGPSN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.59
Rot. Bonds4

About 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione

2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione (PubChem CID 24807565) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
PubChem CID24807565
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
SMILESCC1(CCC(=O)c2ccccc2)C(=O)CCC1=O
InChIInChI=1S/C15H16O3/c1-15(13(17)7-8-14(15)18)10-9-12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyXVJFFUIEUZGPSN-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylcyclohexyl)-1-phenylpropan-1-one
CID 164668624
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 101408905
1,15-diphenylpentadecane-1,15-dione
CID 159981687
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 116692171
2-hydroxy-2-phenacylcyclohexane-1,3-dione
CID 102358186
1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
CID 10060959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The IUPAC name of 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione (CID 24807565) is 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione is CC1(CCC(=O)c2ccccc2)C(=O)CCC1=O.
What is the InChIKey of 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
The InChIKey is XVJFFUIEUZGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-15(13(17)7-8-14(15)18)10-9-12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione?
2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione is sourced from PubChem (CID 24807565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).