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

C26H44O3S — CID 19369970

IUPAC(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(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/b22-14+,23-16+,24-18+,25-20+
InChIKeyUXDAPKIPRUOPEJ-VIWBEOJMSA-N
MW436.70 g/mol
LogP7.22
Rot. Bonds14

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

(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (PubChem CID 19369970) has the molecular formula C26H44O3S and a molecular weight of 436.70 g/mol. Its IUPAC name is (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol.

Molecular Properties

Compound Name(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
PubChem CID19369970
Molecular FormulaC26H44O3S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Name(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(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/b22-14+,23-16+,24-18+,25-20+
InChIKeyUXDAPKIPRUOPEJ-VIWBEOJMSA-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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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The IUPAC name of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol (CID 19369970) is (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-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-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The canonical SMILES for (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(O)S(C)(=O)=O.
What is the InChIKey of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
The InChIKey is UXDAPKIPRUOPEJ-VIWBEOJMSA-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/b22-14+,23-16+,24-18+,25-20+.
What are the key properties of (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol?
(2E,6E,10E,14E)-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 (2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol is sourced from PubChem (CID 19369970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).