[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate

C29H42O4S — CID 18704334

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O4S/c1-22(2)10-8-12-25(5)20-29(34(31,32)28-16-14-24(4)15-17-28)21-26(6)13-9-11-23(3)18-19-33-27(7)30/h10,13-18,20,29H,8-9,11-12,19,21H2,1-7H3/b23-18+,25-20+,26-13+
InChIKeySKXXVSKLUXUWPZ-PMVQLJKDSA-N
MW486.72 g/mol
LogP7.46
Rot. Bonds13

About [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate

[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 18704334) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID18704334
Molecular FormulaC29H42O4S
Molecular Weight486.72 g/mol
Exact Mass486.28
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H42O4S/c1-22(2)10-8-12-25(5)20-29(34(31,32)28-16-14-24(4)15-17-28)21-26(6)13-9-11-23(3)18-19-33-27(7)30/h10,13-18,20,29H,8-9,11-12,19,21H2,1-7H3/b23-18+,25-20+,26-13+
InChIKeySKXXVSKLUXUWPZ-PMVQLJKDSA-N
XLogP7.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate (CID 18704334) is [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is SKXXVSKLUXUWPZ-PMVQLJKDSA-N. The full InChI is InChI=1S/C29H42O4S/c1-22(2)10-8-12-25(5)20-29(34(31,32)28-16-14-24(4)15-17-28)21-26(6)13-9-11-23(3)18-19-33-27(7)30/h10,13-18,20,29H,8-9,11-12,19,21H2,1-7H3/b23-18+,25-20+,26-13+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 486.72 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 18704334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).