10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol

C22H46O4S — CID 20805188

IUPAC10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C22H46O4S/c1-21(2,13-7-6-10-17-23)14-8-11-18-26-19-12-9-15-22(3,4)16-20-27(5,24)25/h23H,6-20H2,1-5H3
InChIKeyZXAFLVQYNFSVQN-UHFFFAOYSA-N
MW406.67 g/mol
LogP5.38
Rot. Bonds18

About 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol

10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol (PubChem CID 20805188) has the molecular formula C22H46O4S and a molecular weight of 406.67 g/mol. Its IUPAC name is 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol.

Molecular Properties

Compound Name10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol
PubChem CID20805188
Molecular FormulaC22H46O4S
Molecular Weight406.67 g/mol
Exact Mass406.31
IUPAC Name10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol
SMILESCC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C22H46O4S/c1-21(2,13-7-6-10-17-23)14-8-11-18-26-19-12-9-15-22(3,4)16-20-27(5,24)25/h23H,6-20H2,1-5H3
InChIKeyZXAFLVQYNFSVQN-UHFFFAOYSA-N
XLogP5.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-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 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol?
The IUPAC name of 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol (CID 20805188) is 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol.
What is the SMILES notation for 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol?
The canonical SMILES for 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol is CC(C)(CCCCCO)CCCCOCCCCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol?
The InChIKey is ZXAFLVQYNFSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S/c1-21(2,13-7-6-10-17-23)14-8-11-18-26-19-12-9-15-22(3,4)16-20-27(5,24)25/h23H,6-20H2,1-5H3.
What are the key properties of 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol?
10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol has a molecular weight of 406.67 g/mol, XLogP of 5.38, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-dimethyl-7-methylsulfonylheptoxy)-6,6-dimethyldecan-1-ol is sourced from PubChem (CID 20805188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).