2,2-dimethylpropanedioic acid

C5H8O4 — CID 11686

IUPAC2,2-dimethylpropanedioic acid
SMILESCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
InChIKeyOREAFAJWWJHCOT-UHFFFAOYSA-N
MW132.11 g/mol
LogP0.18
Rot. Bonds2

About 2,2-dimethylpropanedioic acid

2,2-dimethylpropanedioic acid (PubChem CID 11686) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is 2,2-dimethylpropanedioic acid.

Molecular Properties

Compound Name2,2-dimethylpropanedioic acid
PubChem CID11686
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name2,2-dimethylpropanedioic acid
SMILESCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
InChIKeyOREAFAJWWJHCOT-UHFFFAOYSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 50.18
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

Methylmalonic Acid
CID 487
Dimethylolpropionic acid
CID 78501
Ethylmethylmalonic acid
CID 68991
3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid
CID 231754
3-Methoxy-2-methyl-3-oxopropanoic acid
CID 300693
Methyl-d3-malonic acid
CID 10820511
Dimethylmalonat
CID 6946994
Methanetricarboxylic acid
CID 274406
1,1,1-Propanetricarboxylic acid
CID 20345508
3-methoxy-2-(2H3)methyl-3-oxopropanoic acid
CID 177799648
2-(Methoxymethyl)-2-methylpropanedioic acid
CID 20259972
3-(Methoxycarbonyl)oxetane-3-carboxylic acid
CID 132992795

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanedioic acid?
The IUPAC name of 2,2-dimethylpropanedioic acid (CID 11686) is 2,2-dimethylpropanedioic acid.
What is the SMILES notation for 2,2-dimethylpropanedioic acid?
The canonical SMILES for 2,2-dimethylpropanedioic acid is CC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethylpropanedioic acid?
The InChIKey is OREAFAJWWJHCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9).
What are the key properties of 2,2-dimethylpropanedioic acid?
2,2-dimethylpropanedioic acid has a molecular weight of 132.11 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanedioic acid is sourced from PubChem (CID 11686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).