sodium 2-(hydroxymethyl)butanoate

C5H9NaO3 — CID 23711714

IUPACsodium 2-(hydroxymethyl)butanoate
SMILESCCC(CO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O3.Na/c1-2-4(3-6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyKSKUIPBJLOSXAS-UHFFFAOYSA-M
MW140.11 g/mol
LogP-4.24
Rot. Bonds3

About sodium 2-(hydroxymethyl)butanoate

sodium 2-(hydroxymethyl)butanoate (PubChem CID 23711714) has the molecular formula C5H9NaO3 and a molecular weight of 140.11 g/mol. Its IUPAC name is sodium 2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Namesodium 2-(hydroxymethyl)butanoate
PubChem CID23711714
Molecular FormulaC5H9NaO3
Molecular Weight140.11 g/mol
Exact Mass140.04
IUPAC Namesodium 2-(hydroxymethyl)butanoate
SMILESCCC(CO)C(=O)[O-].[Na+]
InChIInChI=1S/C5H10O3.Na/c1-2-4(3-6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyKSKUIPBJLOSXAS-UHFFFAOYSA-M
XLogP-4.24
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.11
LogP ≤ 5-4.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
dipotassium;2-ethylbutanedioate
CID 172823194
bis(2-ethylbutanoate);propanedial
CID 21247443
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
CID 21474875
CID 21474875
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300

Frequently Asked Questions

What is the IUPAC name of sodium 2-(hydroxymethyl)butanoate?
The IUPAC name of sodium 2-(hydroxymethyl)butanoate (CID 23711714) is sodium 2-(hydroxymethyl)butanoate.
What is the SMILES notation for sodium 2-(hydroxymethyl)butanoate?
The canonical SMILES for sodium 2-(hydroxymethyl)butanoate is CCC(CO)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(hydroxymethyl)butanoate?
The InChIKey is KSKUIPBJLOSXAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3.Na/c1-2-4(3-6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-(hydroxymethyl)butanoate?
sodium 2-(hydroxymethyl)butanoate has a molecular weight of 140.11 g/mol, XLogP of -4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(hydroxymethyl)butanoate is sourced from PubChem (CID 23711714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).