1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid

C20H36O8S — CID 164886053

IUPAC1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid
SMILESCC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C20H36O8S/c1-18(2,3)10-13(21)14(16(22)27-11-19(4,5)6)15(29(24,25)26)17(23)28-12-20(7,8)9/h14-15H,10-12H2,1-9H3,(H,24,25,26)
InChIKeyVAAZJXBVHVKDJI-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.04
Rot. Bonds8

About 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid

1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid (PubChem CID 164886053) has the molecular formula C20H36O8S and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid
PubChem CID164886053
Molecular FormulaC20H36O8S
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC Name1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid
SMILESCC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C20H36O8S/c1-18(2,3)10-13(21)14(16(22)27-11-19(4,5)6)15(29(24,25)26)17(23)28-12-20(7,8)9/h14-15H,10-12H2,1-9H3,(H,24,25,26)
InChIKeyVAAZJXBVHVKDJI-UHFFFAOYSA-N
XLogP3.04
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid?
The IUPAC name of 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid (CID 164886053) is 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid is CC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid?
The InChIKey is VAAZJXBVHVKDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O8S/c1-18(2,3)10-13(21)14(16(22)27-11-19(4,5)6)15(29(24,25)26)17(23)28-12-20(7,8)9/h14-15H,10-12H2,1-9H3,(H,24,25,26).
What are the key properties of 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid?
1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid has a molecular weight of 436.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid is sourced from PubChem (CID 164886053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).