4,4-dimethyl-1-phenylpentane-1,2,3-trione

C13H14O3 — CID 13494400

IUPAC4,4-dimethyl-1-phenylpentane-1,2,3-trione
SMILESCC(C)(C)C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-13(2,3)12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMBBKBEPAUUIFBT-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.05
Rot. Bonds3

About 4,4-dimethyl-1-phenylpentane-1,2,3-trione

4,4-dimethyl-1-phenylpentane-1,2,3-trione (PubChem CID 13494400) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenylpentane-1,2,3-trione.

Molecular Properties

Compound Name4,4-dimethyl-1-phenylpentane-1,2,3-trione
PubChem CID13494400
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4,4-dimethyl-1-phenylpentane-1,2,3-trione
SMILESCC(C)(C)C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-13(2,3)12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMBBKBEPAUUIFBT-UHFFFAOYSA-N
XLogP2.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-1-phenylpentane-1,2,3-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
CID 11755404
3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488
N-(3,3-dimethyl-2-oxobutanoyl)benzamide
CID 132515762
2,2-dimethylpropane;diphenylmethanone
CID 159191976
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenylpentane-1,2,3-trione?
The IUPAC name of 4,4-dimethyl-1-phenylpentane-1,2,3-trione (CID 13494400) is 4,4-dimethyl-1-phenylpentane-1,2,3-trione.
What is the SMILES notation for 4,4-dimethyl-1-phenylpentane-1,2,3-trione?
The canonical SMILES for 4,4-dimethyl-1-phenylpentane-1,2,3-trione is CC(C)(C)C(=O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-phenylpentane-1,2,3-trione?
The InChIKey is MBBKBEPAUUIFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,3)12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 4,4-dimethyl-1-phenylpentane-1,2,3-trione?
4,4-dimethyl-1-phenylpentane-1,2,3-trione has a molecular weight of 218.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenylpentane-1,2,3-trione is sourced from PubChem (CID 13494400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).