sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate

C5H7NaO4 — CID 19921648

IUPACsodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C5H8O4.Na/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyDNCRPVIBYCGFDA-UHFFFAOYSA-M
MW154.10 g/mol
LogP-4.15
Rot. Bonds2

About sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate

sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate (PubChem CID 19921648) has the molecular formula C5H7NaO4 and a molecular weight of 154.10 g/mol. Its IUPAC name is sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namesodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate
PubChem CID19921648
Molecular FormulaC5H7NaO4
Molecular Weight154.10 g/mol
Exact Mass154.02
IUPAC Namesodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C5H8O4.Na/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyDNCRPVIBYCGFDA-UHFFFAOYSA-M
XLogP-4.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 5-4.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate (CID 19921648) is sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate is CC(C)(C(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate?
The InChIKey is DNCRPVIBYCGFDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4.Na/c1-5(2,3(6)7)4(8)9;/h1-2H3,(H,6,7)(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate?
sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate has a molecular weight of 154.10 g/mol, XLogP of -4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 19921648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).