10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol

C27H56O4S — CID 20805181

IUPAC10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCS(C)(=O)=O
InChIInChI=1S/C27H56O4S/c1-6-26(7-2,18-11-10-14-22-28)19-12-15-23-31-24-16-13-20-27(8-3,9-4)21-17-25-32(5,29)30/h28H,6-25H2,1-5H3
InChIKeyWEKPUAVIYNDJIT-UHFFFAOYSA-N
MW476.81 g/mol
LogP7.33
Rot. Bonds23

About 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol

10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol (PubChem CID 20805181) has the molecular formula C27H56O4S and a molecular weight of 476.81 g/mol. Its IUPAC name is 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol
PubChem CID20805181
Molecular FormulaC27H56O4S
Molecular Weight476.81 g/mol
Exact Mass476.39
IUPAC Name10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCS(C)(=O)=O
InChIInChI=1S/C27H56O4S/c1-6-26(7-2,18-11-10-14-22-28)19-12-15-23-31-24-16-13-20-27(8-3,9-4)21-17-25-32(5,29)30/h28H,6-25H2,1-5H3
InChIKeyWEKPUAVIYNDJIT-UHFFFAOYSA-N
XLogP7.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 57.33
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-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol?
The IUPAC name of 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol (CID 20805181) is 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol?
The canonical SMILES for 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol is CCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CCCS(C)(=O)=O.
What is the InChIKey of 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol?
The InChIKey is WEKPUAVIYNDJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O4S/c1-6-26(7-2,18-11-10-14-22-28)19-12-15-23-31-24-16-13-20-27(8-3,9-4)21-17-25-32(5,29)30/h28H,6-25H2,1-5H3.
What are the key properties of 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol?
10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol has a molecular weight of 476.81 g/mol, XLogP of 7.33, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-diethyl-8-methylsulfonyloctoxy)-6,6-diethyldecan-1-ol is sourced from PubChem (CID 20805181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).