3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane

C22H32O3S — CID 54379038

IUPAC3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCS(=O)(=O)c1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C22H32O3S/c1-17(11-14-21-22(4,5)25-21)7-6-8-18(2)15-16-26(23,24)20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3
InChIKeyUYQGBILRPATGMP-UHFFFAOYSA-N
MW376.56 g/mol
LogP5.40
Rot. Bonds9

About 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane

3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 54379038) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID54379038
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(=CCS(=O)(=O)c1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C22H32O3S/c1-17(11-14-21-22(4,5)25-21)7-6-8-18(2)15-16-26(23,24)20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3
InChIKeyUYQGBILRPATGMP-UHFFFAOYSA-N
XLogP5.40
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane (CID 54379038) is 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane is CC(=CCS(=O)(=O)c1ccc(C)cc1)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is UYQGBILRPATGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S/c1-17(11-14-21-22(4,5)25-21)7-6-8-18(2)15-16-26(23,24)20-12-9-19(3)10-13-20/h7,9-10,12-13,15,21H,6,8,11,14,16H2,1-5H3.
What are the key properties of 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane?
3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 376.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7-dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 54379038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).