sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate

C20H35NaO8S — CID 164886052

IUPACsodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate
SMILESCC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H36O8S.Na/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);/q;+1/p-1
InChIKeyAHYTUNSNMPQPCF-UHFFFAOYSA-M
MW458.55 g/mol
LogP-0.30
Rot. Bonds8

About sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate

sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate (PubChem CID 164886052) has the molecular formula C20H35NaO8S and a molecular weight of 458.55 g/mol. Its IUPAC name is sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate
PubChem CID164886052
Molecular FormulaC20H35NaO8S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC Namesodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate
SMILESCC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H36O8S.Na/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);/q;+1/p-1
InChIKeyAHYTUNSNMPQPCF-UHFFFAOYSA-M
XLogP-0.30
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate with MolForge

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Related Compounds

1,4-Bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid
CID 11145147
Sodium 1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 23695729
Sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate
CID 58908274
Sodium 2-ethyl-1-(3-ethylheptanoyloxy)-2-(2-methoxy-2-oxoethyl)hexane-1-sulfonate
CID 59112508
Sodium;3-butoxycarbonyl-3-octyl-2-sulfoundecanoate;ethoxyethane
CID 88448143
Disodium;2,2-di(decanoyl)-3-sulfobutanedioate
CID 141499559
4,4-Dimethylpentyl 2,2-dimethylpropanoate;1-(2,2-dimethylpropanoyloxy)-5,5-dimethylhexane-3-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)ethyl]-5,5-dimethylhexanoate;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 159372322
Disodium;2,2-di(octanoyl)-3-sulfobutanedioate
CID 171617879
Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;lambda2-stannane
CID 173249433
Sodium;1,4-bis(2-acetylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173318279
Disodium;2,2-bis(2-ethylhexyl)-3-sulfobutanedioate;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
CID 175751765
1-(2,2-Dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonic acid
CID 164886053

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate?
The IUPAC name of sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate (CID 164886052) is sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate.
What is the SMILES notation for sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate?
The canonical SMILES for sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate is CC(C)(C)COC(=O)C(C(=O)CC(C)(C)C)C(C(=O)OCC(C)(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate?
The InChIKey is AHYTUNSNMPQPCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36O8S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate?
sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate has a molecular weight of 458.55 g/mol, XLogP of -0.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,2-dimethylpropoxy)-3-(2,2-dimethylpropoxycarbonyl)-6,6-dimethyl-1,4-dioxoheptane-2-sulfonate is sourced from PubChem (CID 164886052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).