sodium 3-methyl-2-oxopentanoate

C6H9NaO3 — CID 2724058

IUPACsodium 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeySMDJDLCNOXJGKC-UHFFFAOYSA-M
MW152.12 g/mol
LogP-3.64
Rot. Bonds3

About sodium 3-methyl-2-oxopentanoate

sodium 3-methyl-2-oxopentanoate (PubChem CID 2724058) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium 3-methyl-2-oxopentanoate.

Molecular Properties

Compound Namesodium 3-methyl-2-oxopentanoate
PubChem CID2724058
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeySMDJDLCNOXJGKC-UHFFFAOYSA-M
XLogP-3.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-3.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium 3-methyl-2-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-2-oxopentanoate?
The IUPAC name of sodium 3-methyl-2-oxopentanoate (CID 2724058) is sodium 3-methyl-2-oxopentanoate.
What is the SMILES notation for sodium 3-methyl-2-oxopentanoate?
The canonical SMILES for sodium 3-methyl-2-oxopentanoate is CCC(C)C(=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyl-2-oxopentanoate?
The InChIKey is SMDJDLCNOXJGKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-methyl-2-oxopentanoate?
sodium 3-methyl-2-oxopentanoate has a molecular weight of 152.12 g/mol, XLogP of -3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-2-oxopentanoate is sourced from PubChem (CID 2724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).