[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate

C26H38O3S — CID 89466477

IUPAC[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O3S/c1-21(2)12-10-14-23(5)18-19-25(20-24(6)15-11-13-22(3)4)29-30(27,28)26-16-8-7-9-17-26/h7-9,12-13,16-18,20,25H,10-11,14-15,19H2,1-6H3/b23-18+,24-20+
InChIKeyLPFNMXWLWDZASY-LWUFTARWSA-N
MW430.65 g/mol
LogP7.54
Rot. Bonds12

About [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate (PubChem CID 89466477) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate.

Molecular Properties

Compound Name[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
PubChem CID89466477
Molecular FormulaC26H38O3S
Molecular Weight430.65 g/mol
Exact Mass430.25
IUPAC Name[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O3S/c1-21(2)12-10-14-23(5)18-19-25(20-24(6)15-11-13-22(3)4)29-30(27,28)26-16-8-7-9-17-26/h7-9,12-13,16-18,20,25H,10-11,14-15,19H2,1-6H3/b23-18+,24-20+
InChIKeyLPFNMXWLWDZASY-LWUFTARWSA-N
XLogP7.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 57.54
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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Related Compounds

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
CID 87993813
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 11058683
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate?
The IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate (CID 89466477) is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate.
What is the SMILES notation for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate?
The canonical SMILES for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate is CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate?
The InChIKey is LPFNMXWLWDZASY-LWUFTARWSA-N. The full InChI is InChI=1S/C26H38O3S/c1-21(2)12-10-14-23(5)18-19-25(20-24(6)15-11-13-22(3)4)29-30(27,28)26-16-8-7-9-17-26/h7-9,12-13,16-18,20,25H,10-11,14-15,19H2,1-6H3/b23-18+,24-20+.
What are the key properties of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate?
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate has a molecular weight of 430.65 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate is sourced from PubChem (CID 89466477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).