sodium 4-hydroxy-3-(hydroxymethyl)butanoate

C5H9NaO4 — CID 87434725

IUPACsodium 4-hydroxy-3-(hydroxymethyl)butanoate
SMILESO=C([O-])CC(CO)CO.[Na+]
InChIInChI=1S/C5H10O4.Na/c6-2-4(3-7)1-5(8)9;/h4,6-7H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyVNHKYXNLWAFKCP-UHFFFAOYSA-M
MW156.11 g/mol
LogP-5.27
Rot. Bonds4

About sodium 4-hydroxy-3-(hydroxymethyl)butanoate

sodium 4-hydroxy-3-(hydroxymethyl)butanoate (PubChem CID 87434725) has the molecular formula C5H9NaO4 and a molecular weight of 156.11 g/mol. Its IUPAC name is sodium 4-hydroxy-3-(hydroxymethyl)butanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-3-(hydroxymethyl)butanoate
PubChem CID87434725
Molecular FormulaC5H9NaO4
Molecular Weight156.11 g/mol
Exact Mass156.04
IUPAC Namesodium 4-hydroxy-3-(hydroxymethyl)butanoate
SMILESO=C([O-])CC(CO)CO.[Na+]
InChIInChI=1S/C5H10O4.Na/c6-2-4(3-7)1-5(8)9;/h4,6-7H,1-3H2,(H,8,9);/q;+1/p-1
InChIKeyVNHKYXNLWAFKCP-UHFFFAOYSA-M
XLogP-5.27
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 5-5.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

azanium 3-(hydroxymethyl)pentanoate
CID 140566748
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
3,5,6-trihydroxyhexanoate
CID 22623307
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
magnesium bis(3-propylhexanoate)
CID 88756226
potassium;propane-1,2,3-triol;acetate
CID 23700856
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium bis(3-hydroxybutanoate)
CID 140970617

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-(hydroxymethyl)butanoate?
The IUPAC name of sodium 4-hydroxy-3-(hydroxymethyl)butanoate (CID 87434725) is sodium 4-hydroxy-3-(hydroxymethyl)butanoate.
What is the SMILES notation for sodium 4-hydroxy-3-(hydroxymethyl)butanoate?
The canonical SMILES for sodium 4-hydroxy-3-(hydroxymethyl)butanoate is O=C([O-])CC(CO)CO.[Na+].
What is the InChIKey of sodium 4-hydroxy-3-(hydroxymethyl)butanoate?
The InChIKey is VNHKYXNLWAFKCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4.Na/c6-2-4(3-7)1-5(8)9;/h4,6-7H,1-3H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-3-(hydroxymethyl)butanoate?
sodium 4-hydroxy-3-(hydroxymethyl)butanoate has a molecular weight of 156.11 g/mol, XLogP of -5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3-(hydroxymethyl)butanoate is sourced from PubChem (CID 87434725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).