1-(2-acetylphenyl)butane-1,3-dione

C12H12O3 — CID 56993982

IUPAC1-(2-acetylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C12H12O3/c1-8(13)7-12(15)11-6-4-3-5-10(11)9(2)14/h3-6H,7H2,1-2H3
InChIKeyWCIIZCLRAJTOCR-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.05
Rot. Bonds4

About 1-(2-acetylphenyl)butane-1,3-dione

1-(2-acetylphenyl)butane-1,3-dione (PubChem CID 56993982) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(2-acetylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-acetylphenyl)butane-1,3-dione
PubChem CID56993982
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1-(2-acetylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1C(C)=O
InChIInChI=1S/C12H12O3/c1-8(13)7-12(15)11-6-4-3-5-10(11)9(2)14/h3-6H,7H2,1-2H3
InChIKeyWCIIZCLRAJTOCR-UHFFFAOYSA-N
XLogP2.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-acetylphenyl)butane-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

Related Compounds

1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-(methylamino)phenyl]butane-1,3-dione
CID 23343456
4-(2-acetylphenyl)-4-oxobutanoic acid
CID 67451977
2-acetylbenzohydrazide;hydrochloride
CID 175815383
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
erbium;1-phenylbutane-1,3-dione
CID 175058632
2-acetyl-N-oxidobenzamide
CID 163875491
2-[3-[2-(hydrazinecarbonyl)phenyl]-3-oxopropanoyl]benzohydrazide
CID 141301620

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)butane-1,3-dione?
The IUPAC name of 1-(2-acetylphenyl)butane-1,3-dione (CID 56993982) is 1-(2-acetylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-acetylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-acetylphenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccccc1C(C)=O.
What is the InChIKey of 1-(2-acetylphenyl)butane-1,3-dione?
The InChIKey is WCIIZCLRAJTOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)7-12(15)11-6-4-3-5-10(11)9(2)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2-acetylphenyl)butane-1,3-dione?
1-(2-acetylphenyl)butane-1,3-dione has a molecular weight of 204.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)butane-1,3-dione is sourced from PubChem (CID 56993982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).