2,2-dimethylpropanedioate

C5H6O4-2 — CID 6946994

IUPAC2,2-dimethylpropanedioate
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)/p-2
InChIKeyOREAFAJWWJHCOT-UHFFFAOYSA-L
MW130.10 g/mol
LogP-2.49
Rot. Bonds2

About 2,2-dimethylpropanedioate

2,2-dimethylpropanedioate (PubChem CID 6946994) has the molecular formula C5H6O4-2 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name2,2-dimethylpropanedioate
PubChem CID6946994
Molecular FormulaC5H6O4-2
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name2,2-dimethylpropanedioate
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)/p-2
InChIKeyOREAFAJWWJHCOT-UHFFFAOYSA-L
XLogP-2.49
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-2.49
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

Dimethylmalonic acid
CID 11686
Dimethylpropanedioic acid dimethyl ester
CID 138651
2-Methylpropanedioate
CID 5459982
Monomethyl malonate
CID 3801157
1,1,1-Propanetricarboxylate
CID 21864432
Sodium 2-methylmalonate
CID 12088226
CID 13007973
CID 13007973
Sodium dimethyl malonate
CID 15452843
Aethantricarbonsaure
CID 21759313
Potassium 2-methylmalonate
CID 87066980
Potassium dimethylmalonate
CID 87067111
Disilver;2-methylpropanedioate
CID 121393244

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanedioate?
The IUPAC name of 2,2-dimethylpropanedioate (CID 6946994) is 2,2-dimethylpropanedioate.
What is the SMILES notation for 2,2-dimethylpropanedioate?
The canonical SMILES for 2,2-dimethylpropanedioate is CC(C)(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2,2-dimethylpropanedioate?
The InChIKey is OREAFAJWWJHCOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)/p-2.
What are the key properties of 2,2-dimethylpropanedioate?
2,2-dimethylpropanedioate has a molecular weight of 130.10 g/mol, XLogP of -2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanedioate is sourced from PubChem (CID 6946994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).