sodium (3S)-4-hydroxy-3-methylbutanoate

C5H9NaO3 — CID 174528120

IUPACsodium (3S)-4-hydroxy-3-methylbutanoate
SMILESC[C@H](CO)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O3.Na/c1-4(3-6)2-5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1
InChIKeyFOJNUIYVJMPLMU-WCCKRBBISA-M
MW140.11 g/mol
LogP-4.24
Rot. Bonds3

About sodium (3S)-4-hydroxy-3-methylbutanoate

sodium (3S)-4-hydroxy-3-methylbutanoate (PubChem CID 174528120) has the molecular formula C5H9NaO3 and a molecular weight of 140.11 g/mol. Its IUPAC name is sodium (3S)-4-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namesodium (3S)-4-hydroxy-3-methylbutanoate
PubChem CID174528120
Molecular FormulaC5H9NaO3
Molecular Weight140.11 g/mol
Exact Mass140.04
IUPAC Namesodium (3S)-4-hydroxy-3-methylbutanoate
SMILESC[C@H](CO)CC(=O)[O-].[Na+]
InChIInChI=1S/C5H10O3.Na/c1-4(3-6)2-5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1
InChIKeyFOJNUIYVJMPLMU-WCCKRBBISA-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

16-hydroxy-3,7,11,15-tetramethylhexadecanoate
CID 86290131
sodium;propane-1,2-diol;acetate
CID 88844727
disodium bis(3-hydroxybutanoate)
CID 140970617
sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725
3-methylhexanoate
CID 22322574
sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
sodium 3,7,11-trimethyldodecanoate
CID 23693334
4-methoxy-3-methylbutanoate
CID 22362636
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-4-hydroxy-3-methylbutanoate?
The IUPAC name of sodium (3S)-4-hydroxy-3-methylbutanoate (CID 174528120) is sodium (3S)-4-hydroxy-3-methylbutanoate.
What is the SMILES notation for sodium (3S)-4-hydroxy-3-methylbutanoate?
The canonical SMILES for sodium (3S)-4-hydroxy-3-methylbutanoate is C[C@H](CO)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3S)-4-hydroxy-3-methylbutanoate?
The InChIKey is FOJNUIYVJMPLMU-WCCKRBBISA-M. The full InChI is InChI=1S/C5H10O3.Na/c1-4(3-6)2-5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of sodium (3S)-4-hydroxy-3-methylbutanoate?
sodium (3S)-4-hydroxy-3-methylbutanoate 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 (3S)-4-hydroxy-3-methylbutanoate is sourced from PubChem (CID 174528120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).