10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol

C26H54O4S — CID 20805180

IUPAC10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCS(C)(=O)=O
InChIInChI=1S/C26H54O4S/c1-6-25(7-2,17-11-10-14-21-27)18-12-15-22-30-23-16-13-19-26(8-3,9-4)20-24-31(5,28)29/h27H,6-24H2,1-5H3
InChIKeyXDCQFDNHJLDAMB-UHFFFAOYSA-N
MW462.78 g/mol
LogP6.94
Rot. Bonds22

About 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol

10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol (PubChem CID 20805180) has the molecular formula C26H54O4S and a molecular weight of 462.78 g/mol. Its IUPAC name is 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol
PubChem CID20805180
Molecular FormulaC26H54O4S
Molecular Weight462.78 g/mol
Exact Mass462.37
IUPAC Name10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCS(C)(=O)=O
InChIInChI=1S/C26H54O4S/c1-6-25(7-2,17-11-10-14-21-27)18-12-15-22-30-23-16-13-19-26(8-3,9-4)20-24-31(5,28)29/h27H,6-24H2,1-5H3
InChIKeyXDCQFDNHJLDAMB-UHFFFAOYSA-N
XLogP6.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 56.94
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-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol?
The IUPAC name of 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol (CID 20805180) is 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol?
The canonical SMILES for 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol is CCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCS(C)(=O)=O.
What is the InChIKey of 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol?
The InChIKey is XDCQFDNHJLDAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4S/c1-6-25(7-2,17-11-10-14-21-27)18-12-15-22-30-23-16-13-19-26(8-3,9-4)20-24-31(5,28)29/h27H,6-24H2,1-5H3.
What are the key properties of 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol?
10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol has a molecular weight of 462.78 g/mol, XLogP of 6.94, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-diethyl-7-methylsulfonylheptoxy)-6,6-diethyldecan-1-ol is sourced from PubChem (CID 20805180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).