(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol

C29H50O3S — CID 19369978

IUPAC(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCCCS(=O)(=O)C(O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H50O3S/c1-8-9-22-33(31,32)29(30)23-28(7)21-13-20-27(6)19-12-18-26(5)17-11-16-25(4)15-10-14-24(2)3/h14,16,18,20,23,29-30H,8-13,15,17,19,21-22H2,1-7H3/b25-16+,26-18+,27-20+,28-23+
InChIKeyHWDLMFXKQWQSJY-HVEYDPHPSA-N
MW478.78 g/mol
LogP8.39
Rot. Bonds17

About (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol

(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol (PubChem CID 19369978) has the molecular formula C29H50O3S and a molecular weight of 478.78 g/mol. Its IUPAC name is (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol.

Molecular Properties

Compound Name(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
PubChem CID19369978
Molecular FormulaC29H50O3S
Molecular Weight478.78 g/mol
Exact Mass478.35
IUPAC Name(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCCCS(=O)(=O)C(O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H50O3S/c1-8-9-22-33(31,32)29(30)23-28(7)21-13-20-27(6)19-12-18-26(5)17-11-16-25(4)15-10-14-24(2)3/h14,16,18,20,23,29-30H,8-13,15,17,19,21-22H2,1-7H3/b25-16+,26-18+,27-20+,28-23+
InChIKeyHWDLMFXKQWQSJY-HVEYDPHPSA-N
XLogP8.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 58.39
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 (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The IUPAC name of (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol (CID 19369978) is (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol.
What is the SMILES notation for (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The canonical SMILES for (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol is CCCCS(=O)(=O)C(O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
The InChIKey is HWDLMFXKQWQSJY-HVEYDPHPSA-N. The full InChI is InChI=1S/C29H50O3S/c1-8-9-22-33(31,32)29(30)23-28(7)21-13-20-27(6)19-12-18-26(5)17-11-16-25(4)15-10-14-24(2)3/h14,16,18,20,23,29-30H,8-13,15,17,19,21-22H2,1-7H3/b25-16+,26-18+,27-20+,28-23+.
What are the key properties of (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol?
(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol has a molecular weight of 478.78 g/mol, XLogP of 8.39, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol is sourced from PubChem (CID 19369978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).