10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol

C21H44O4S — CID 20805187

IUPAC10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CS(C)(=O)=O
InChIInChI=1S/C21H44O4S/c1-20(2,13-7-6-10-16-22)14-8-11-17-25-18-12-9-15-21(3,4)19-26(5,23)24/h22H,6-19H2,1-5H3
InChIKeyZGPKWJPOPPMGIL-UHFFFAOYSA-N
MW392.65 g/mol
LogP4.99
Rot. Bonds17

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

10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol (PubChem CID 20805187) has the molecular formula C21H44O4S and a molecular weight of 392.65 g/mol. Its IUPAC name is 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol
PubChem CID20805187
Molecular FormulaC21H44O4S
Molecular Weight392.65 g/mol
Exact Mass392.30
IUPAC Name10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CS(C)(=O)=O
InChIInChI=1S/C21H44O4S/c1-20(2,13-7-6-10-16-22)14-8-11-17-25-18-12-9-15-21(3,4)19-26(5,23)24/h22H,6-19H2,1-5H3
InChIKeyZGPKWJPOPPMGIL-UHFFFAOYSA-N
XLogP4.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.65
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol?
The IUPAC name of 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol (CID 20805187) is 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol?
The canonical SMILES for 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol is CC(C)(CCCCCO)CCCCOCCCCC(C)(C)CS(C)(=O)=O.
What is the InChIKey of 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol?
The InChIKey is ZGPKWJPOPPMGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4S/c1-20(2,13-7-6-10-16-22)14-8-11-17-25-18-12-9-15-21(3,4)19-26(5,23)24/h22H,6-19H2,1-5H3.
What are the key properties of 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol?
10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol has a molecular weight of 392.65 g/mol, XLogP of 4.99, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-dimethyl-6-methylsulfonylhexoxy)-6,6-dimethyldecan-1-ol is sourced from PubChem (CID 20805187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).