trisodium;3-hydroxy-2-methylidenepentanoate;sulfate

C6H9Na3O7S — CID 173411009

IUPACtrisodium;3-hydroxy-2-methylidenepentanoate;sulfate
SMILESC=C(C(=O)[O-])C(O)CC.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H10O3.3Na.H2O4S/c1-3-5(7)4(2)6(8)9;;;;1-5(2,3)4/h5,7H,2-3H2,1H3,(H,8,9);;;;(H2,1,2,3,4)/q;3*+1;/p-3
InChIKeyXHXWCGDLIUVFRR-UHFFFAOYSA-K
MW294.17 g/mol
LogP-11.26
Rot. Bonds3

About trisodium;3-hydroxy-2-methylidenepentanoate;sulfate

trisodium;3-hydroxy-2-methylidenepentanoate;sulfate (PubChem CID 173411009) has the molecular formula C6H9Na3O7S and a molecular weight of 294.17 g/mol. Its IUPAC name is trisodium;3-hydroxy-2-methylidenepentanoate;sulfate.

Molecular Properties

Compound Nametrisodium;3-hydroxy-2-methylidenepentanoate;sulfate
PubChem CID173411009
Molecular FormulaC6H9Na3O7S
Molecular Weight294.17 g/mol
Exact Mass293.98
IUPAC Nametrisodium;3-hydroxy-2-methylidenepentanoate;sulfate
SMILESC=C(C(=O)[O-])C(O)CC.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H10O3.3Na.H2O4S/c1-3-5(7)4(2)6(8)9;;;;1-5(2,3)4/h5,7H,2-3H2,1H3,(H,8,9);;;;(H2,1,2,3,4)/q;3*+1;/p-3
InChIKeyXHXWCGDLIUVFRR-UHFFFAOYSA-K
XLogP-11.26
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 5-11.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

tripotassium;3-hydroxy-2-methylidenepentanoate;sulfate
CID 173394829
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
3-hydroxy-2-methylidenepentaneperoxoic acid
CID 175223388
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664
zinc;2-hydroxypropanoate;sulfate
CID 86732976
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
copper;2,3-dihydroxypropanoate;sulfate
CID 158883106
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
dizinc;oxalate;sulfate
CID 21482692
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
tetrasodium;carbonate;sulfate;hydrate
CID 86598986

Frequently Asked Questions

What is the IUPAC name of trisodium;3-hydroxy-2-methylidenepentanoate;sulfate?
The IUPAC name of trisodium;3-hydroxy-2-methylidenepentanoate;sulfate (CID 173411009) is trisodium;3-hydroxy-2-methylidenepentanoate;sulfate.
What is the SMILES notation for trisodium;3-hydroxy-2-methylidenepentanoate;sulfate?
The canonical SMILES for trisodium;3-hydroxy-2-methylidenepentanoate;sulfate is C=C(C(=O)[O-])C(O)CC.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-hydroxy-2-methylidenepentanoate;sulfate?
The InChIKey is XHXWCGDLIUVFRR-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H10O3.3Na.H2O4S/c1-3-5(7)4(2)6(8)9;;;;1-5(2,3)4/h5,7H,2-3H2,1H3,(H,8,9);;;;(H2,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;3-hydroxy-2-methylidenepentanoate;sulfate?
trisodium;3-hydroxy-2-methylidenepentanoate;sulfate has a molecular weight of 294.17 g/mol, XLogP of -11.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-hydroxy-2-methylidenepentanoate;sulfate is sourced from PubChem (CID 173411009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).