[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate

C25H40O3S — CID 59492206

IUPAC[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COS(C)(=O)=O
InChIInChI=1S/C25H40O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyJPISVOLWLQNUBQ-WSDBEMKQSA-N
MW420.66 g/mol
LogP7.08
Rot. Bonds17

About [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate

[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate (PubChem CID 59492206) has the molecular formula C25H40O3S and a molecular weight of 420.66 g/mol. Its IUPAC name is [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate.

Molecular Properties

Compound Name[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate
PubChem CID59492206
Molecular FormulaC25H40O3S
Molecular Weight420.66 g/mol
Exact Mass420.27
IUPAC Name[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COS(C)(=O)=O
InChIInChI=1S/C25H40O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKeyJPISVOLWLQNUBQ-WSDBEMKQSA-N
XLogP7.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate?
The IUPAC name of [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate (CID 59492206) is [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate.
What is the SMILES notation for [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate?
The canonical SMILES for [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COS(C)(=O)=O.
What is the InChIKey of [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate?
The InChIKey is JPISVOLWLQNUBQ-WSDBEMKQSA-N. The full InChI is InChI=1S/C25H40O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(5-2)24-28-29(3,26)27/h6-7,9-10,12-13,15-16,18-19,21-22,25H,4-5,8,11,14,17,20,23-24H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-.
What are the key properties of [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate?
[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate has a molecular weight of 420.66 g/mol, XLogP of 7.08, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] methanesulfonate is sourced from PubChem (CID 59492206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).