disodium;2,2-dimethylpropanedioate

C5H6Na2O4 — CID 15452843

IUPACdisodium;2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H8O4.2Na/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyYPNVJUPWZCUTOD-UHFFFAOYSA-L
MW176.08 g/mol
LogP-8.48
Rot. Bonds2

About disodium;2,2-dimethylpropanedioate

disodium;2,2-dimethylpropanedioate (PubChem CID 15452843) has the molecular formula C5H6Na2O4 and a molecular weight of 176.08 g/mol. Its IUPAC name is disodium;2,2-dimethylpropanedioate.

Molecular Properties

Compound Namedisodium;2,2-dimethylpropanedioate
PubChem CID15452843
Molecular FormulaC5H6Na2O4
Molecular Weight176.08 g/mol
Exact Mass176.01
IUPAC Namedisodium;2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C5H8O4.2Na/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKeyYPNVJUPWZCUTOD-UHFFFAOYSA-L
XLogP-8.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.08
LogP ≤ 5-8.48
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

2-Methylpropanedioate
CID 5459982
Dimethylmalonat
CID 6946994
Sodium 2-methylmalonate
CID 12088226
Potassium dimethylmalonate
CID 87067111
Dimethylmalonate iodonium
CID 162787541
Difluoro 2,2-dimethylpropanedioate
CID 158125979
Thallium(i) dimethylmalonate
CID 129874989
Cesium dimethylmalonate
CID 155801683
Calcium 2,2-dimethylpropanedioate
CID 18465598
Sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate
CID 19921648
Disodium;2,2-dimethylpropanedioate
CID 60023605
Dilithium;2,2-dimethylpropanedioate
CID 87066950

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-dimethylpropanedioate?
The IUPAC name of disodium;2,2-dimethylpropanedioate (CID 15452843) is disodium;2,2-dimethylpropanedioate.
What is the SMILES notation for disodium;2,2-dimethylpropanedioate?
The canonical SMILES for disodium;2,2-dimethylpropanedioate is CC(C)(C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-dimethylpropanedioate?
The InChIKey is YPNVJUPWZCUTOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8O4.2Na/c1-5(2,3(6)7)4(8)9;;/h1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-dimethylpropanedioate?
disodium;2,2-dimethylpropanedioate has a molecular weight of 176.08 g/mol, XLogP of -8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-dimethylpropanedioate is sourced from PubChem (CID 15452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).