lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid

C11H19LiO7S — CID 174803163

IUPAClithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
SMILESCC=CC(=O)OCC(C)C(=O)O.[CH2-]C(C)S(=O)(=O)O.[Li+]
InChIInChI=1S/C8H12O4.C3H7O3S.Li/c1-3-4-7(9)12-5-6(2)8(10)11;1-3(2)7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);3H,1H2,2H3,(H,4,5,6);/q;-1;+1
InChIKeyWKHMGVLYLNYALK-UHFFFAOYSA-N
MW302.27 g/mol
LogP-2.07
Rot. Bonds5

About lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid

lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid (PubChem CID 174803163) has the molecular formula C11H19LiO7S and a molecular weight of 302.27 g/mol. Its IUPAC name is lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid.

Molecular Properties

Compound Namelithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
PubChem CID174803163
Molecular FormulaC11H19LiO7S
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Namelithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
SMILESCC=CC(=O)OCC(C)C(=O)O.[CH2-]C(C)S(=O)(=O)O.[Li+]
InChIInChI=1S/C8H12O4.C3H7O3S.Li/c1-3-4-7(9)12-5-6(2)8(10)11;1-3(2)7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);3H,1H2,2H3,(H,4,5,6);/q;-1;+1
InChIKeyWKHMGVLYLNYALK-UHFFFAOYSA-N
XLogP-2.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
CID 174802981
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174802827
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
CID 140981777
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
3-methylbutyl (Z)-but-2-enoate
CID 93481892
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
CID 118610239
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211

Frequently Asked Questions

What is the IUPAC name of lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid?
The IUPAC name of lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid (CID 174803163) is lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid.
What is the SMILES notation for lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid?
The canonical SMILES for lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid is CC=CC(=O)OCC(C)C(=O)O.[CH2-]C(C)S(=O)(=O)O.[Li+].
What is the InChIKey of lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid?
The InChIKey is WKHMGVLYLNYALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H7O3S.Li/c1-3-4-7(9)12-5-6(2)8(10)11;1-3(2)7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);3H,1H2,2H3,(H,4,5,6);/q;-1;+1.
What are the key properties of lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid?
lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid has a molecular weight of 302.27 g/mol, XLogP of -2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid is sourced from PubChem (CID 174803163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).