1-(2,4-dimethylphenyl)butane-1,3-dione

C12H14O2 — CID 19917258

IUPAC1-(2,4-dimethylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H14O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4-6H,7H2,1-3H3
InChIKeyYMJBWCNZIKCHER-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.47
Rot. Bonds3

About 1-(2,4-dimethylphenyl)butane-1,3-dione

1-(2,4-dimethylphenyl)butane-1,3-dione (PubChem CID 19917258) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)butane-1,3-dione
PubChem CID19917258
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-(2,4-dimethylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H14O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4-6H,7H2,1-3H3
InChIKeyYMJBWCNZIKCHER-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
1-(2,4-dimethylphenyl)-2-(4-methylanilino)ethanone
CID 82119914
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
1-(2-hexyl-4-methylphenyl)butane-1,3-dione
CID 163607931
2-(butylamino)-1-(2,4-dimethylphenyl)ethanone
CID 82101652
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
2-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 60681807
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
CID 139946472

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)butane-1,3-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)butane-1,3-dione (CID 19917258) is 1-(2,4-dimethylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)butane-1,3-dione?
The InChIKey is YMJBWCNZIKCHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)butane-1,3-dione?
1-(2,4-dimethylphenyl)butane-1,3-dione has a molecular weight of 190.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 19917258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).