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

C28H48O3S — CID 19369973

IUPAC(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCCS(=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/C28H48O3S/c1-8-21-32(30,31)28(29)22-27(7)20-12-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,22,28-29H,8-12,14,16,18,20-21H2,1-7H3/b24-15+,25-17+,26-19+,27-22+
InChIKeyFFXTUIMSVLOGKH-PUHHCWNOSA-N
MW464.76 g/mol
LogP8.00
Rot. Bonds16

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

(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (PubChem CID 19369973) has the molecular formula C28H48O3S and a molecular weight of 464.76 g/mol. Its IUPAC name is (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol.

Molecular Properties

Compound Name(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
PubChem CID19369973
Molecular FormulaC28H48O3S
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCCCS(=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/C28H48O3S/c1-8-21-32(30,31)28(29)22-27(7)20-12-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,22,28-29H,8-12,14,16,18,20-21H2,1-7H3/b24-15+,25-17+,26-19+,27-22+
InChIKeyFFXTUIMSVLOGKH-PUHHCWNOSA-N
XLogP8.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium
CID 22914190
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The IUPAC name of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (CID 19369973) is (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol.
What is the SMILES notation for (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The canonical SMILES for (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is CCCS(=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)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The InChIKey is FFXTUIMSVLOGKH-PUHHCWNOSA-N. The full InChI is InChI=1S/C28H48O3S/c1-8-21-32(30,31)28(29)22-27(7)20-12-19-26(6)18-11-17-25(5)16-10-15-24(4)14-9-13-23(2)3/h13,15,17,19,22,28-29H,8-12,14,16,18,20-21H2,1-7H3/b24-15+,25-17+,26-19+,27-22+.
What are the key properties of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol has a molecular weight of 464.76 g/mol, XLogP of 8.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is sourced from PubChem (CID 19369973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).