[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate

C22H32O5S — CID 11246822

IUPAC[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O5S/c1-18(14-16-26-22-9-4-5-15-25-22)7-6-8-20(3)17-27-28(23,24)21-12-10-19(2)11-13-21/h8,10-14,22H,4-7,9,15-17H2,1-3H3/b18-14+,20-8+
InChIKeyCHTYCHOXKAIOMR-SJBLAXMRSA-N
MW408.56 g/mol
LogP4.92
Rot. Bonds10

About [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate

[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate (PubChem CID 11246822) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
PubChem CID11246822
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O5S/c1-18(14-16-26-22-9-4-5-15-25-22)7-6-8-20(3)17-27-28(23,24)21-12-10-19(2)11-13-21/h8,10-14,22H,4-7,9,15-17H2,1-3H3/b18-14+,20-8+
InChIKeyCHTYCHOXKAIOMR-SJBLAXMRSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate (CID 11246822) is [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate is C/C(=C\COC1CCCCO1)CC/C=C(\C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate?
The InChIKey is CHTYCHOXKAIOMR-SJBLAXMRSA-N. The full InChI is InChI=1S/C22H32O5S/c1-18(14-16-26-22-9-4-5-15-25-22)7-6-8-20(3)17-27-28(23,24)21-12-10-19(2)11-13-21/h8,10-14,22H,4-7,9,15-17H2,1-3H3/b18-14+,20-8+.
What are the key properties of [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate?
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate has a molecular weight of 408.56 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11246822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).