[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate

C15H28O5S — CID 10958194

IUPAC[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate
SMILESCS(=O)(=O)OCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C15H28O5S/c1-21(16,17)20-14-9-6-4-2-3-5-8-12-18-15-11-7-10-13-19-15/h2,4,15H,3,5-14H2,1H3/b4-2-
InChIKeyALSVIRMMPCOXLV-RQOWECAXSA-N
MW320.45 g/mol
LogP3.01
Rot. Bonds11

About [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate

[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate (PubChem CID 10958194) has the molecular formula C15H28O5S and a molecular weight of 320.45 g/mol. Its IUPAC name is [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate
PubChem CID10958194
Molecular FormulaC15H28O5S
Molecular Weight320.45 g/mol
Exact Mass320.17
IUPAC Name[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate
SMILESCS(=O)(=O)OCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C15H28O5S/c1-21(16,17)20-14-9-6-4-2-3-5-8-12-18-15-11-7-10-13-19-15/h2,4,15H,3,5-14H2,1H3/b4-2-
InChIKeyALSVIRMMPCOXLV-RQOWECAXSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.01
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 [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate?
The IUPAC name of [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate (CID 10958194) is [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate.
What is the SMILES notation for [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate?
The canonical SMILES for [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate is CS(=O)(=O)OCCC/C=C\CCCCOC1CCCCO1.
What is the InChIKey of [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate?
The InChIKey is ALSVIRMMPCOXLV-RQOWECAXSA-N. The full InChI is InChI=1S/C15H28O5S/c1-21(16,17)20-14-9-6-4-2-3-5-8-12-18-15-11-7-10-13-19-15/h2,4,15H,3,5-14H2,1H3/b4-2-.
What are the key properties of [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate?
[(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate has a molecular weight of 320.45 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-9-(oxan-2-yloxy)non-4-enyl] methanesulfonate is sourced from PubChem (CID 10958194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).