[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate

C11H20O3S — CID 11117932

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyROCXUKGDDFCFCZ-DHZHZOJOSA-N
MW232.34 g/mol
LogP2.66
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate

[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate (PubChem CID 11117932) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate
PubChem CID11117932
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyROCXUKGDDFCFCZ-DHZHZOJOSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.66
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 [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate (CID 11117932) is [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate is CC(C)=CCC/C(C)=C/COS(C)(=O)=O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate?
The InChIKey is ROCXUKGDDFCFCZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H20O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate?
[(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] methanesulfonate is sourced from PubChem (CID 11117932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).