4-methyl-3,5-dioxopentanoic acid

C6H8O4 — CID 57040126

IUPAC4-methyl-3,5-dioxopentanoic acid
SMILESCC(C=O)C(=O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-4(3-7)5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyIPXBZKAXVKVJAY-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.13
Rot. Bonds4

About 4-methyl-3,5-dioxopentanoic acid

4-methyl-3,5-dioxopentanoic acid (PubChem CID 57040126) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 4-methyl-3,5-dioxopentanoic acid.

Molecular Properties

Compound Name4-methyl-3,5-dioxopentanoic acid
PubChem CID57040126
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name4-methyl-3,5-dioxopentanoic acid
SMILESCC(C=O)C(=O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-4(3-7)5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyIPXBZKAXVKVJAY-UHFFFAOYSA-N
XLogP-0.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-oxopentanoic acid
CID 134247354
2-methyl-3-oxoheptanal
CID 89327816
2,4-dihydroxypentanal;3-oxobutanoic acid
CID 170430094
2,4-dimethyl-3-oxopentanedial
CID 59445454
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966
4-formyl-5-methylhexanoic acid
CID 141229887
2-(3-oxobutanoyl)propanedial
CID 57284293
3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
methanol;propanedioic acid
CID 87156965
hydrogen peroxide;2-methylpropanal
CID 174448714
5,5-dihydroxy-4-methyl-3-oxoheptanoic acid
CID 142640199

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dioxopentanoic acid?
The IUPAC name of 4-methyl-3,5-dioxopentanoic acid (CID 57040126) is 4-methyl-3,5-dioxopentanoic acid.
What is the SMILES notation for 4-methyl-3,5-dioxopentanoic acid?
The canonical SMILES for 4-methyl-3,5-dioxopentanoic acid is CC(C=O)C(=O)CC(=O)O.
What is the InChIKey of 4-methyl-3,5-dioxopentanoic acid?
The InChIKey is IPXBZKAXVKVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(3-7)5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 4-methyl-3,5-dioxopentanoic acid?
4-methyl-3,5-dioxopentanoic acid has a molecular weight of 144.13 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dioxopentanoic acid is sourced from PubChem (CID 57040126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).