sodium 2-hydroxy-3-methylbut-3-enoate

C5H7NaO3 — CID 88677945

IUPACsodium 2-hydroxy-3-methylbut-3-enoate
SMILESC=C(C)C(O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h4,6H,1H2,2H3,(H,7,8);/q;+1/p-1
InChIKeyBPVLYKIVCCQBQC-UHFFFAOYSA-M
MW138.10 g/mol
LogP-4.32
Rot. Bonds2

About sodium 2-hydroxy-3-methylbut-3-enoate

sodium 2-hydroxy-3-methylbut-3-enoate (PubChem CID 88677945) has the molecular formula C5H7NaO3 and a molecular weight of 138.10 g/mol. Its IUPAC name is sodium 2-hydroxy-3-methylbut-3-enoate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-methylbut-3-enoate
PubChem CID88677945
Molecular FormulaC5H7NaO3
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Namesodium 2-hydroxy-3-methylbut-3-enoate
SMILESC=C(C)C(O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h4,6H,1H2,2H3,(H,7,8);/q;+1/p-1
InChIKeyBPVLYKIVCCQBQC-UHFFFAOYSA-M
XLogP-4.32
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-4.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-hydroxy-3-methylbut-3-enoate 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 2-hydroxy-3-methylbut-3-enoate?
The IUPAC name of sodium 2-hydroxy-3-methylbut-3-enoate (CID 88677945) is sodium 2-hydroxy-3-methylbut-3-enoate.
What is the SMILES notation for sodium 2-hydroxy-3-methylbut-3-enoate?
The canonical SMILES for sodium 2-hydroxy-3-methylbut-3-enoate is C=C(C)C(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-methylbut-3-enoate?
The InChIKey is BPVLYKIVCCQBQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h4,6H,1H2,2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-methylbut-3-enoate?
sodium 2-hydroxy-3-methylbut-3-enoate has a molecular weight of 138.10 g/mol, XLogP of -4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-methylbut-3-enoate is sourced from PubChem (CID 88677945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).