[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate

C20H36O5S — CID 11111886

IUPAC[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate
SMILESCCCC(C/C=C\C/C=C\CCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C20H36O5S/c1-3-14-19(25-26(2,21)22)15-10-8-6-4-5-7-9-12-17-23-20-16-11-13-18-24-20/h4-5,8,10,19-20H,3,6-7,9,11-18H2,1-2H3/b5-4-,10-8-
InChIKeyNKWZTKJIMGLWTQ-BXPWTJTASA-N
MW388.57 g/mol
LogP4.74
Rot. Bonds14

About [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate

[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate (PubChem CID 11111886) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate
PubChem CID11111886
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate
SMILESCCCC(C/C=C\C/C=C\CCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C20H36O5S/c1-3-14-19(25-26(2,21)22)15-10-8-6-4-5-7-9-12-17-23-20-16-11-13-18-24-20/h4-5,8,10,19-20H,3,6-7,9,11-18H2,1-2H3/b5-4-,10-8-
InChIKeyNKWZTKJIMGLWTQ-BXPWTJTASA-N
XLogP4.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate?
The IUPAC name of [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate (CID 11111886) is [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate.
What is the SMILES notation for [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate?
The canonical SMILES for [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate is CCCC(C/C=C\C/C=C\CCCCOC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate?
The InChIKey is NKWZTKJIMGLWTQ-BXPWTJTASA-N. The full InChI is InChI=1S/C20H36O5S/c1-3-14-19(25-26(2,21)22)15-10-8-6-4-5-7-9-12-17-23-20-16-11-13-18-24-20/h4-5,8,10,19-20H,3,6-7,9,11-18H2,1-2H3/b5-4-,10-8-.
What are the key properties of [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate?
[(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate has a molecular weight of 388.57 g/mol, XLogP of 4.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z)-14-(oxan-2-yloxy)tetradeca-6,9-dien-4-yl] methanesulfonate is sourced from PubChem (CID 11111886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).