sodium 4-hydroxy-2-methylidenebutanoate

C5H7NaO3 — CID 23685103

IUPACsodium 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-4(2-3-6)5(7)8;/h6H,1-3H2,(H,7,8);/q;+1/p-1
InChIKeyYTZRWXSNFLGIPW-UHFFFAOYSA-M
MW138.10 g/mol
LogP-4.32
Rot. Bonds3

About sodium 4-hydroxy-2-methylidenebutanoate

sodium 4-hydroxy-2-methylidenebutanoate (PubChem CID 23685103) has the molecular formula C5H7NaO3 and a molecular weight of 138.10 g/mol. Its IUPAC name is sodium 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-2-methylidenebutanoate
PubChem CID23685103
Molecular FormulaC5H7NaO3
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Namesodium 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.Na/c1-4(2-3-6)5(7)8;/h6H,1-3H2,(H,7,8);/q;+1/p-1
InChIKeyYTZRWXSNFLGIPW-UHFFFAOYSA-M
XLogP-4.32
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methylidenebutanoate
CID 22186503
potassium 2-methylidene-4-sulfobutanoate
CID 87770575
sodium 2-methylidene-9-sulfononanoate
CID 90302231
tetrasodium;ethane-1,2-diol;oxalate
CID 175096123
zinc bis(2-methylidenehexanoate)
CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
4-hydroxy-2-methylidenebutanoic acid;nitric acid
CID 175526871
2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
2-(fluoromethyl)prop-2-enoate
CID 18790386
potassium 2-methylidenebutanoate
CID 87611079
5-(methylamino)-2-methylidenepentanoate
CID 22247059
4-hydroxy-N-(hydroxymethyl)-2-methylidenebutanamide
CID 91244020

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of sodium 4-hydroxy-2-methylidenebutanoate (CID 23685103) is sodium 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for sodium 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for sodium 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hydroxy-2-methylidenebutanoate?
The InChIKey is YTZRWXSNFLGIPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.Na/c1-4(2-3-6)5(7)8;/h6H,1-3H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-2-methylidenebutanoate?
sodium 4-hydroxy-2-methylidenebutanoate has a molecular weight of 138.10 g/mol, XLogP of -4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 23685103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).