2-methylpropanedioate

C4H4O4-2 — CID 5459982

IUPAC2-methylpropanedioate
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)/p-2
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-L
MW116.07 g/mol
LogP-2.88
Rot. Bonds2

About 2-methylpropanedioate

2-methylpropanedioate (PubChem CID 5459982) has the molecular formula C4H4O4-2 and a molecular weight of 116.07 g/mol. Its IUPAC name is 2-methylpropanedioate.

Molecular Properties

Compound Name2-methylpropanedioate
PubChem CID5459982
Molecular FormulaC4H4O4-2
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name2-methylpropanedioate
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)/p-2
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-L
XLogP-2.88
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methylmalonic Acid
CID 487
Dimethyl methylmalonate
CID 69104
Trimethyl methanetricarboxylate
CID 136922
Methyl-d3-malonic acid
CID 10820511
Dimethylmalonat
CID 6946994
Methanetricarboxylic acid
CID 274406
Monomethyl malonate
CID 3801157
Methylmalonic acid-13C4
CID 71309289
2-methyl(113C)propanedioic acid
CID 155888395
Sodium 2-methylmalonate
CID 12088226
CID 13007973
CID 13007973
Sodium dimethyl malonate
CID 15452843

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanedioate?
The IUPAC name of 2-methylpropanedioate (CID 5459982) is 2-methylpropanedioate.
What is the SMILES notation for 2-methylpropanedioate?
The canonical SMILES for 2-methylpropanedioate is CC(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-methylpropanedioate?
The InChIKey is ZIYVHBGGAOATLY-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2.
What are the key properties of 2-methylpropanedioate?
2-methylpropanedioate has a molecular weight of 116.07 g/mol, XLogP of -2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanedioate is sourced from PubChem (CID 5459982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).