1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione

C16H18O4 — CID 144612381

IUPAC1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C
InChIInChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3
InChIKeyHFMRRIAWDLSXQF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.63
Rot. Bonds6

About 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione

1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione (PubChem CID 144612381) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
PubChem CID144612381
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C
InChIInChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3
InChIKeyHFMRRIAWDLSXQF-UHFFFAOYSA-N
XLogP2.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]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-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione
CID 19917256
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
2-amino-1-(4-chloro-2,5-dimethylphenyl)ethanone
CID 84774667
1-(3,5-dimethyl-1H-pyrrol-2-yl)butane-1,3-dione
CID 45116144
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
4-chloro-3-(3-oxobutanoyl)benzamide
CID 139744464
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione (CID 144612381) is 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione is CC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C.
What is the InChIKey of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The InChIKey is HFMRRIAWDLSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 144612381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).