4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid

C10H18O7S — CID 87611121

IUPAC4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
SMILESCC(C)C(C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-6(2)10(3,4)17-9(13)7(5-8(11)12)18(14,15)16/h6-7H,5H2,1-4H3,(H,11,12)(H,14,15,16)
InChIKeyUMWQKNUHJBCPFL-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.70
Rot. Bonds6

About 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid

4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 87611121) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
PubChem CID87611121
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
SMILESCC(C)C(C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-6(2)10(3,4)17-9(13)7(5-8(11)12)18(14,15)16/h6-7H,5H2,1-4H3,(H,11,12)(H,14,15,16)
InChIKeyUMWQKNUHJBCPFL-UHFFFAOYSA-N
XLogP0.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 139833959
2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid
CID 22157918
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid (CID 87611121) is 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid is CC(C)C(C)(C)OC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is UMWQKNUHJBCPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-6(2)10(3,4)17-9(13)7(5-8(11)12)18(14,15)16/h6-7H,5H2,1-4H3,(H,11,12)(H,14,15,16).
What are the key properties of 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid?
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 87611121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).