1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol

C27H46O3S — CID 54434511

IUPAC1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCS(=O)(=O)C(O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H46O3S/c1-8-31(29,30)27(28)21-26(7)20-12-19-25(6)18-11-17-24(5)16-10-15-23(4)14-9-13-22(2)3/h13,15,17,19,21,27-28H,8-12,14,16,18,20H2,1-7H3
InChIKeyWJUIYQGOZUCNSU-UHFFFAOYSA-N
MW450.73 g/mol
LogP7.61
Rot. Bonds15

About 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol

1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol (PubChem CID 54434511) has the molecular formula C27H46O3S and a molecular weight of 450.73 g/mol. Its IUPAC name is 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
PubChem CID54434511
Molecular FormulaC27H46O3S
Molecular Weight450.73 g/mol
Exact Mass450.32
IUPAC Name1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCS(=O)(=O)C(O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C27H46O3S/c1-8-31(29,30)27(28)21-26(7)20-12-19-25(6)18-11-17-24(5)16-10-15-23(4)14-9-13-22(2)3/h13,15,17,19,21,27-28H,8-12,14,16,18,20H2,1-7H3
InChIKeyWJUIYQGOZUCNSU-UHFFFAOYSA-N
XLogP7.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The IUPAC name of 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol (CID 54434511) is 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol.
What is the SMILES notation for 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The canonical SMILES for 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol is CCS(=O)(=O)C(O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The InChIKey is WJUIYQGOZUCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3S/c1-8-31(29,30)27(28)21-26(7)20-12-19-25(6)18-11-17-24(5)16-10-15-23(4)14-9-13-22(2)3/h13,15,17,19,21,27-28H,8-12,14,16,18,20H2,1-7H3.
What are the key properties of 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol has a molecular weight of 450.73 g/mol, XLogP of 7.61, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol is sourced from PubChem (CID 54434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).