3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol

C26H44O3S — CID 54376862

IUPAC3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(O)S(C)(=O)=O
InChIInChI=1S/C26H44O3S/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)30(7,28)29/h12,14,16,18,20,26-27H,8-11,13,15,17,19H2,1-7H3
InChIKeyUXDAPKIPRUOPEJ-UHFFFAOYSA-N
MW436.70 g/mol
LogP7.22
Rot. Bonds14

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

3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (PubChem CID 54376862) has the molecular formula C26H44O3S and a molecular weight of 436.70 g/mol. Its IUPAC name is 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol.

Molecular Properties

Compound Name3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
PubChem CID54376862
Molecular FormulaC26H44O3S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Name3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(O)S(C)(=O)=O
InChIInChI=1S/C26H44O3S/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)30(7,28)29/h12,14,16,18,20,26-27H,8-11,13,15,17,19H2,1-7H3
InChIKeyUXDAPKIPRUOPEJ-UHFFFAOYSA-N
XLogP7.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 57.22
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

(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369973
(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
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The IUPAC name of 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (CID 54376862) is 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol.
What is the SMILES notation for 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The canonical SMILES for 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(O)S(C)(=O)=O.
What is the InChIKey of 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The InChIKey is UXDAPKIPRUOPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3S/c1-21(2)12-8-13-22(3)14-9-15-23(4)16-10-17-24(5)18-11-19-25(6)20-26(27)30(7,28)29/h12,14,16,18,20,26-27H,8-11,13,15,17,19H2,1-7H3.
What are the key properties of 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol has a molecular weight of 436.70 g/mol, XLogP of 7.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is sourced from PubChem (CID 54376862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).