3-methyl-2,4-dioxopentanedioic acid

C6H6O6 — CID 19100434

IUPAC3-methyl-2,4-dioxopentanedioic acid
SMILESCC(C(=O)C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H6O6/c1-2(3(7)5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyPXAXGVHGQAGCQB-UHFFFAOYSA-N
MW174.11 g/mol
LogP-1.07
Rot. Bonds4

About 3-methyl-2,4-dioxopentanedioic acid

3-methyl-2,4-dioxopentanedioic acid (PubChem CID 19100434) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 3-methyl-2,4-dioxopentanedioic acid.

Molecular Properties

Compound Name3-methyl-2,4-dioxopentanedioic acid
PubChem CID19100434
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name3-methyl-2,4-dioxopentanedioic acid
SMILESCC(C(=O)C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H6O6/c1-2(3(7)5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyPXAXGVHGQAGCQB-UHFFFAOYSA-N
XLogP-1.07
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
magnesium;hydride;3-methyl-2-oxobutanoic acid
CID 174910214
3-amino-2-oxobutanoic acid
CID 19011254
4-hydroxy-3,4-dimethyl-2-oxopentanoic acid
CID 146257384
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
carbonic acid;2-methylpropane
CID 87262286
fluoromethane;2-hydroxypropanoic acid
CID 174688580
1,3-dioxopropane-1,2,3-tricarboxylic acid
CID 163670622
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
2-methylpropanoic acid
CID 173073412
carbonic acid;methane;2-methylpropane
CID 175033204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxopentanedioic acid?
The IUPAC name of 3-methyl-2,4-dioxopentanedioic acid (CID 19100434) is 3-methyl-2,4-dioxopentanedioic acid.
What is the SMILES notation for 3-methyl-2,4-dioxopentanedioic acid?
The canonical SMILES for 3-methyl-2,4-dioxopentanedioic acid is CC(C(=O)C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 3-methyl-2,4-dioxopentanedioic acid?
The InChIKey is PXAXGVHGQAGCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c1-2(3(7)5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-2,4-dioxopentanedioic acid?
3-methyl-2,4-dioxopentanedioic acid has a molecular weight of 174.11 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxopentanedioic acid is sourced from PubChem (CID 19100434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).