3-methyl-4,5-dioxohexanoic acid

C7H10O4 — CID 141073391

IUPAC3-methyl-4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)C(C)CC(=O)O
InChIInChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h4H,3H2,1-2H3,(H,9,10)
InChIKeyMABDXQMWDWWAIP-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.26
Rot. Bonds4

About 3-methyl-4,5-dioxohexanoic acid

3-methyl-4,5-dioxohexanoic acid (PubChem CID 141073391) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-methyl-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name3-methyl-4,5-dioxohexanoic acid
PubChem CID141073391
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-methyl-4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)C(C)CC(=O)O
InChIInChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h4H,3H2,1-2H3,(H,9,10)
InChIKeyMABDXQMWDWWAIP-UHFFFAOYSA-N
XLogP0.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
5-methoxy-3-methyl-4,5-dioxopentanoic acid
CID 87149021
3-methylbutanoic acid
CID 20849036
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
3-methyl-4-oxoheptanoic acid
CID 19914762
1-carboxypropan-2-yl(oxo)sulfanium
CID 174263103
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
CID 90459779
CID 90459779
3-acetylpentanedioic acid
CID 19838981

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dioxohexanoic acid?
The IUPAC name of 3-methyl-4,5-dioxohexanoic acid (CID 141073391) is 3-methyl-4,5-dioxohexanoic acid.
What is the SMILES notation for 3-methyl-4,5-dioxohexanoic acid?
The canonical SMILES for 3-methyl-4,5-dioxohexanoic acid is CC(=O)C(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4,5-dioxohexanoic acid?
The InChIKey is MABDXQMWDWWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h4H,3H2,1-2H3,(H,9,10).
What are the key properties of 3-methyl-4,5-dioxohexanoic acid?
3-methyl-4,5-dioxohexanoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dioxohexanoic acid is sourced from PubChem (CID 141073391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).