10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol

C23H48O4S — CID 20805189

IUPAC10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCCS(C)(=O)=O
InChIInChI=1S/C23H48O4S/c1-22(2,14-7-6-10-18-24)15-8-11-19-27-20-12-9-16-23(3,4)17-13-21-28(5,25)26/h24H,6-21H2,1-5H3
InChIKeyGAXIBDNDIBXXAP-UHFFFAOYSA-N
MW420.70 g/mol
LogP5.77
Rot. Bonds19

About 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol

10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol (PubChem CID 20805189) has the molecular formula C23H48O4S and a molecular weight of 420.70 g/mol. Its IUPAC name is 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
PubChem CID20805189
Molecular FormulaC23H48O4S
Molecular Weight420.70 g/mol
Exact Mass420.33
IUPAC Name10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCCS(C)(=O)=O
InChIInChI=1S/C23H48O4S/c1-22(2,14-7-6-10-18-24)15-8-11-19-27-20-12-9-16-23(3,4)17-13-21-28(5,25)26/h24H,6-21H2,1-5H3
InChIKeyGAXIBDNDIBXXAP-UHFFFAOYSA-N
XLogP5.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-10-(5-methyl-5-methylsulfonylhexoxy)decan-1-ol
CID 20805278
8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
CID 20805312
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctane-1-sulfonamide
CID 23390845
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305

Frequently Asked Questions

What is the IUPAC name of 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol?
The IUPAC name of 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol (CID 20805189) is 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol?
The canonical SMILES for 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol is CC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCCS(C)(=O)=O.
What is the InChIKey of 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol?
The InChIKey is GAXIBDNDIBXXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4S/c1-22(2,14-7-6-10-18-24)15-8-11-19-27-20-12-9-16-23(3,4)17-13-21-28(5,25)26/h24H,6-21H2,1-5H3.
What are the key properties of 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol?
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol has a molecular weight of 420.70 g/mol, XLogP of 5.77, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol is sourced from PubChem (CID 20805189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).