3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)

C17H30O10S — CID 157461976

IUPAC3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)
SMILESCC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CS(=O)(=O)O
InChIInChI=1S/2C6H10O3.C5H10O4S/c2*1-4(2)5(7)3-6(8)9;1-4(2)5(6)3-10(7,8)9/h2*4H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,7,8,9)
InChIKeyBUALFPMJGACYBO-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.47
Rot. Bonds9

About 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)

3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid) (PubChem CID 157461976) has the molecular formula C17H30O10S and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid).

Molecular Properties

Compound Name3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)
PubChem CID157461976
Molecular FormulaC17H30O10S
Molecular Weight426.48 g/mol
Exact Mass426.16
IUPAC Name3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)
SMILESCC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CS(=O)(=O)O
InChIInChI=1S/2C6H10O3.C5H10O4S/c2*1-4(2)5(7)3-6(8)9;1-4(2)5(6)3-10(7,8)9/h2*4H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,7,8,9)
InChIKeyBUALFPMJGACYBO-UHFFFAOYSA-N
XLogP1.47
TPSA180.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
ethane;2-sulfoacetic acid
CID 87201731
copper 5-methylhexane-2,4-dione
CID 54598918
azane;2-sulfoacetic acid
CID 131882326
4-amino-3-oxopentanoic acid
CID 134247354
disodium;hydride;2-sulfoacetic acid
CID 173199775
bis(5-methyl-2,4-dioxohexanoic acid);ruthenium
CID 155643554
2-methylpropanoic acid;sulfuric acid
CID 160710390
2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
4-methyl-3,5-dioxopentanoic acid
CID 57040126
dodecane;2-sulfoacetic acid
CID 160755350
propan-2-yl prop-2-enoate;2-sulfoacetic acid
CID 175284607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)?
The IUPAC name of 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid) (CID 157461976) is 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid).
What is the SMILES notation for 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)?
The canonical SMILES for 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid) is CC(C)C(=O)CC(=O)O.CC(C)C(=O)CC(=O)O.CC(C)C(=O)CS(=O)(=O)O.
What is the InChIKey of 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)?
The InChIKey is BUALFPMJGACYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.C5H10O4S/c2*1-4(2)5(7)3-6(8)9;1-4(2)5(6)3-10(7,8)9/h2*4H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)?
3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid) has a molecular weight of 426.48 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid) is sourced from PubChem (CID 157461976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).