2-methylpropanedioic acid

C4H6O4 — CID 487

IUPAC2-methylpropanedioic acid
SMILESCC(C(=O)O)C(=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.21
Rot. Bonds2

About 2-methylpropanedioic acid

2-methylpropanedioic acid (PubChem CID 487) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 2-methylpropanedioic acid.

Molecular Properties

Compound Name2-methylpropanedioic acid
PubChem CID487
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name2-methylpropanedioic acid
SMILESCC(C(=O)O)C(=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-N
XLogP-0.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Malonic Acid
CID 867
Ethylmalonic acid
CID 11756
Dimethylmalonic acid
CID 11686
3-Methoxy-2-methyl-3-oxopropanoic acid
CID 300693
(2H2)Malonic (2H2)acid
CID 123087
3-Methoxy-3-oxopropanoic acid
CID 538366
2-Methylpropanedioate
CID 5459982
Methyl-d3-malonic acid
CID 10820511
(1,3-~13~C_2_)Propanedioic acid
CID 16213460
Methanetricarboxylic acid
CID 274406
3,3,3-Trideuterio-2-methoxycarbonylpropanoic acid
CID 177799648
Malonic acid-2-13C
CID 11332425

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanedioic acid?
The IUPAC name of 2-methylpropanedioic acid (CID 487) is 2-methylpropanedioic acid.
What is the SMILES notation for 2-methylpropanedioic acid?
The canonical SMILES for 2-methylpropanedioic acid is CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-methylpropanedioic acid?
The InChIKey is ZIYVHBGGAOATLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-methylpropanedioic acid?
2-methylpropanedioic acid has a molecular weight of 118.09 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanedioic acid is sourced from PubChem (CID 487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).