5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid

C13H24O6S — CID 58908275

IUPAC5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid
SMILESCCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)O
InChIInChI=1S/C13H24O6S/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2/h9-10,12H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyTUGREVVJVQNTEK-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.84
Rot. Bonds9

About 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid

5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid (PubChem CID 58908275) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid
PubChem CID58908275
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Name5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid
SMILESCCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)O
InChIInChI=1S/C13H24O6S/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2/h9-10,12H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyTUGREVVJVQNTEK-UHFFFAOYSA-N
XLogP1.84
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23681283
Diethyl hexylsulphosuccinate
CID 18185411
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, ammonium salt (1:1)
CID 106892
1-(2-Ethylhexoxy)-1-oxododecane-2-sulfonic acid
CID 106882
4-(2-Ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 10991606
1-(2-Ethylhexoxy)-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 44152713
1-Cyclohexyl-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 139293899
2-Ethylhexyl a-sulfopelargonate
CID 129727846
1-(2-Ethylhexoxy)-1-oxodecane-2-sulfonic acid
CID 106884
1-(2-Ethylhexoxy)-1-oxooctane-2-sulfonic acid
CID 106886
1-(2-Ethylhexoxy)-1-oxohexane-2-sulfonic acid
CID 106888
1-(2-Ethylhexoxy)-1-oxotetradecane-2-sulfonic acid
CID 44147714

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid?
The IUPAC name of 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid (CID 58908275) is 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid.
What is the SMILES notation for 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid?
The canonical SMILES for 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid is CCC(C)COC(=O)C(CC(=O)C(C)CC)S(=O)(=O)O.
What is the InChIKey of 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid?
The InChIKey is TUGREVVJVQNTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-5-9(3)8-19-13(15)12(20(16,17)18)7-11(14)10(4)6-2/h9-10,12H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid?
5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid has a molecular weight of 308.40 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid is sourced from PubChem (CID 58908275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).