10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol

C28H58O4S — CID 20805182

IUPAC10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCS(C)(=O)=O
InChIInChI=1S/C28H58O4S/c1-6-27(7-2,19-11-10-15-23-29)20-12-16-24-32-25-17-13-21-28(8-3,9-4)22-14-18-26-33(5,30)31/h29H,6-26H2,1-5H3
InChIKeyIXZIXAIXPNRRDR-UHFFFAOYSA-N
MW490.84 g/mol
LogP7.72
Rot. Bonds24

About 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol

10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol (PubChem CID 20805182) has the molecular formula C28H58O4S and a molecular weight of 490.84 g/mol. Its IUPAC name is 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol
PubChem CID20805182
Molecular FormulaC28H58O4S
Molecular Weight490.84 g/mol
Exact Mass490.41
IUPAC Name10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCS(C)(=O)=O
InChIInChI=1S/C28H58O4S/c1-6-27(7-2,19-11-10-15-23-29)20-12-16-24-32-25-17-13-21-28(8-3,9-4)22-14-18-26-33(5,30)31/h29H,6-26H2,1-5H3
InChIKeyIXZIXAIXPNRRDR-UHFFFAOYSA-N
XLogP7.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 57.72
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-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol?
The IUPAC name of 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol (CID 20805182) is 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol?
The canonical SMILES for 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol is CCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCCS(C)(=O)=O.
What is the InChIKey of 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol?
The InChIKey is IXZIXAIXPNRRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4S/c1-6-27(7-2,19-11-10-15-23-29)20-12-16-24-32-25-17-13-21-28(8-3,9-4)22-14-18-26-33(5,30)31/h29H,6-26H2,1-5H3.
What are the key properties of 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol?
10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol has a molecular weight of 490.84 g/mol, XLogP of 7.72, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-diethyl-9-methylsulfonylnonoxy)-6,6-diethyldecan-1-ol is sourced from PubChem (CID 20805182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).