4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid

C10H18O7S — CID 91027930

IUPAC4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid
SMILESCCCCOC(=O)C(C(C)(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-4-5-6-17-8(11)7(18(14,15)16)10(2,3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyUMWZWSCLWUNJDQ-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.70
Rot. Bonds7

About 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid

4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid (PubChem CID 91027930) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid
PubChem CID91027930
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid
SMILESCCCCOC(=O)C(C(C)(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-4-5-6-17-8(11)7(18(14,15)16)10(2,3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyUMWZWSCLWUNJDQ-UHFFFAOYSA-N
XLogP0.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylpropanoate;2,2-dimethylhexanoic acid
CID 158280727
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
CID 23330080
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
butyl 2-butylhexanoate;stannane
CID 172996715
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
butyl hydrogen carbonate
CID 157271096
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid (CID 91027930) is 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid is CCCCOC(=O)C(C(C)(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid?
The InChIKey is UMWZWSCLWUNJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-4-5-6-17-8(11)7(18(14,15)16)10(2,3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid?
4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 91027930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).