1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane

C23H48O2S — CID 126578364

IUPAC1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane
SMILESCC(C)CCCCCCCCCCS(=O)CCCOCCCC(C)(C)C
InChIInChI=1S/C23H48O2S/c1-22(2)16-12-10-8-6-7-9-11-13-20-26(24)21-15-19-25-18-14-17-23(3,4)5/h22H,6-21H2,1-5H3
InChIKeyJSKJUMYAJYIRCY-UHFFFAOYSA-N
MW388.70 g/mol
LogP7.14
Rot. Bonds18

About 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane

1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane (PubChem CID 126578364) has the molecular formula C23H48O2S and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane.

Molecular Properties

Compound Name1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane
PubChem CID126578364
Molecular FormulaC23H48O2S
Molecular Weight388.70 g/mol
Exact Mass388.34
IUPAC Name1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane
SMILESCC(C)CCCCCCCCCCS(=O)CCCOCCCC(C)(C)C
InChIInChI=1S/C23H48O2S/c1-22(2)16-12-10-8-6-7-9-11-13-20-26(24)21-15-19-25-18-14-17-23(3,4)5/h22H,6-21H2,1-5H3
InChIKeyJSKJUMYAJYIRCY-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane?
The IUPAC name of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane (CID 126578364) is 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane.
What is the SMILES notation for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane?
The canonical SMILES for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane is CC(C)CCCCCCCCCCS(=O)CCCOCCCC(C)(C)C.
What is the InChIKey of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane?
The InChIKey is JSKJUMYAJYIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2S/c1-22(2)16-12-10-8-6-7-9-11-13-20-26(24)21-15-19-25-18-14-17-23(3,4)5/h22H,6-21H2,1-5H3.
What are the key properties of 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane?
1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane has a molecular weight of 388.70 g/mol, XLogP of 7.14, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-11-methyldodecane is sourced from PubChem (CID 126578364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).