4-(4-methylphenyl)-2,4-dioxobutanoic acid

C11H10O4 — CID 510633

IUPAC4-(4-methylphenyl)-2,4-dioxobutanoic acid
SMILESCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyHTYHIFXQHMFHEB-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.22
Rot. Bonds4

About 4-(4-methylphenyl)-2,4-dioxobutanoic acid

4-(4-methylphenyl)-2,4-dioxobutanoic acid (PubChem CID 510633) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,4-dioxobutanoic acid
PubChem CID510633
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name4-(4-methylphenyl)-2,4-dioxobutanoic acid
SMILESCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyHTYHIFXQHMFHEB-UHFFFAOYSA-N
XLogP1.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(4-methylphenyl)-2,4-dioxobutanoic acid (CID 510633) is 4-(4-methylphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-2,4-dioxobutanoic acid is Cc1ccc(C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2,4-dioxobutanoic acid?
The InChIKey is HTYHIFXQHMFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 4-(4-methylphenyl)-2,4-dioxobutanoic acid?
4-(4-methylphenyl)-2,4-dioxobutanoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).