[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate

C44H76O7S — CID 10818849

IUPAC[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
SMILESCCCCCCCCC/C=C/C(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H76O7S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-44(46)50-39-41(51-52(47,48)42-36-34-40(3)35-37-42)38-49-43(45)32-30-28-26-24-13-11-9-7-5-2/h30,32,34-37,41H,4-29,31,33,38-39H2,1-3H3/b32-30+
InChIKeyIOMUEOVNYXDXLD-NHQGMKOOSA-N
MW749.15 g/mol
LogP12.67
Rot. Bonds36

About [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate

[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate (PubChem CID 10818849) has the molecular formula C44H76O7S and a molecular weight of 749.15 g/mol. Its IUPAC name is [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate.

Molecular Properties

Compound Name[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
PubChem CID10818849
Molecular FormulaC44H76O7S
Molecular Weight749.15 g/mol
Exact Mass748.53
IUPAC Name[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
SMILESCCCCCCCCC/C=C/C(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H76O7S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-44(46)50-39-41(51-52(47,48)42-36-34-40(3)35-37-42)38-49-43(45)32-30-28-26-24-13-11-9-7-5-2/h30,32,34-37,41H,4-29,31,33,38-39H2,1-3H3/b32-30+
InChIKeyIOMUEOVNYXDXLD-NHQGMKOOSA-N
XLogP12.67
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.15
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
CID 168798831
2,3-disulfooxypropyl (Z)-octadec-9-enoate
CID 6433044
2,3-di(hexadecanoyloxy)propyl icosa-2,4,6,8,10-pentaenoate
CID 86187771
2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
CID 134735652
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757878
[3-hexadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138227544
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
CID 138178350

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate?
The IUPAC name of [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate (CID 10818849) is [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate.
What is the SMILES notation for [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate?
The canonical SMILES for [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate is CCCCCCCCC/C=C/C(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate?
The InChIKey is IOMUEOVNYXDXLD-NHQGMKOOSA-N. The full InChI is InChI=1S/C44H76O7S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-44(46)50-39-41(51-52(47,48)42-36-34-40(3)35-37-42)38-49-43(45)32-30-28-26-24-13-11-9-7-5-2/h30,32,34-37,41H,4-29,31,33,38-39H2,1-3H3/b32-30+.
What are the key properties of [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate?
[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate has a molecular weight of 749.15 g/mol, XLogP of 12.67, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate is sourced from PubChem (CID 10818849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).