[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate

C11H22O5S — CID 135359095

IUPAC[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate
SMILESCCOC(/C=C\CC(C)OS(C)(=O)=O)OCC
InChIInChI=1S/C11H22O5S/c1-5-14-11(15-6-2)9-7-8-10(3)16-17(4,12)13/h7,9-11H,5-6,8H2,1-4H3/b9-7-
InChIKeyNFEDCWYZRGXXFJ-CLFYSBASSA-N
MW266.36 g/mol
LogP1.70
Rot. Bonds9

About [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate

[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate (PubChem CID 135359095) has the molecular formula C11H22O5S and a molecular weight of 266.36 g/mol. Its IUPAC name is [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate
PubChem CID135359095
Molecular FormulaC11H22O5S
Molecular Weight266.36 g/mol
Exact Mass266.12
IUPAC Name[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate
SMILESCCOC(/C=C\CC(C)OS(C)(=O)=O)OCC
InChIInChI=1S/C11H22O5S/c1-5-14-11(15-6-2)9-7-8-10(3)16-17(4,12)13/h7,9-11H,5-6,8H2,1-4H3/b9-7-
InChIKeyNFEDCWYZRGXXFJ-CLFYSBASSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate?
The IUPAC name of [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate (CID 135359095) is [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate.
What is the SMILES notation for [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate?
The canonical SMILES for [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate is CCOC(/C=C\CC(C)OS(C)(=O)=O)OCC.
What is the InChIKey of [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate?
The InChIKey is NFEDCWYZRGXXFJ-CLFYSBASSA-N. The full InChI is InChI=1S/C11H22O5S/c1-5-14-11(15-6-2)9-7-8-10(3)16-17(4,12)13/h7,9-11H,5-6,8H2,1-4H3/b9-7-.
What are the key properties of [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate?
[(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate has a molecular weight of 266.36 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6,6-diethoxyhex-4-en-2-yl] methanesulfonate is sourced from PubChem (CID 135359095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).