1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene

C22H44O2S — CID 54017373

IUPAC1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCS(=O)(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O2S/c1-7-25(23,24)18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3
InChIKeyKWNPLMDFAQMFRT-UHFFFAOYSA-N
MW372.66 g/mol
LogP6.81
Rot. Bonds15

About 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene

1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene (PubChem CID 54017373) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene.

Molecular Properties

Compound Name1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
PubChem CID54017373
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Name1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCS(=O)(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O2S/c1-7-25(23,24)18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3
InChIKeyKWNPLMDFAQMFRT-UHFFFAOYSA-N
XLogP6.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene?
The IUPAC name of 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene (CID 54017373) is 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene.
What is the SMILES notation for 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene?
The canonical SMILES for 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene is CCS(=O)(=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene?
The InChIKey is KWNPLMDFAQMFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-7-25(23,24)18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h17,19-21H,7-16,18H2,1-6H3.
What are the key properties of 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene?
1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene has a molecular weight of 372.66 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene is sourced from PubChem (CID 54017373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).