6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol

C25H52O4S — CID 20805277

IUPAC6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CS(C)(=O)=O
InChIInChI=1S/C25H52O4S/c1-6-24(7-2,17-11-10-14-20-26)18-12-15-21-29-22-16-13-19-25(8-3,9-4)23-30(5,27)28/h26H,6-23H2,1-5H3
InChIKeyFXSLROFLDFLCLA-UHFFFAOYSA-N
MW448.75 g/mol
LogP6.55
Rot. Bonds21

About 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol

6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol (PubChem CID 20805277) has the molecular formula C25H52O4S and a molecular weight of 448.75 g/mol. Its IUPAC name is 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol.

Molecular Properties

Compound Name6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol
PubChem CID20805277
Molecular FormulaC25H52O4S
Molecular Weight448.75 g/mol
Exact Mass448.36
IUPAC Name6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol
SMILESCCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CS(C)(=O)=O
InChIInChI=1S/C25H52O4S/c1-6-24(7-2,17-11-10-14-20-26)18-12-15-21-29-22-16-13-19-25(8-3,9-4)23-30(5,27)28/h26H,6-23H2,1-5H3
InChIKeyFXSLROFLDFLCLA-UHFFFAOYSA-N
XLogP6.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol?
The IUPAC name of 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol (CID 20805277) is 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol.
What is the SMILES notation for 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol?
The canonical SMILES for 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol is CCC(CC)(CCCCCO)CCCCOCCCCC(CC)(CC)CS(C)(=O)=O.
What is the InChIKey of 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol?
The InChIKey is FXSLROFLDFLCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4S/c1-6-24(7-2,17-11-10-14-20-26)18-12-15-21-29-22-16-13-19-25(8-3,9-4)23-30(5,27)28/h26H,6-23H2,1-5H3.
What are the key properties of 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol?
6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol has a molecular weight of 448.75 g/mol, XLogP of 6.55, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-10-[5-ethyl-5-(methylsulfonylmethyl)heptoxy]decan-1-ol is sourced from PubChem (CID 20805277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).