dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate

C59H116O4S — CID 154158253

IUPACdioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H116O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-58(60)55-57(56-64-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKeyIZQALEBNXWVYKF-UHFFFAOYSA-N
MW921.64 g/mol
LogP20.60
Rot. Bonds56

About dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate

dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate (PubChem CID 154158253) has the molecular formula C59H116O4S and a molecular weight of 921.64 g/mol. Its IUPAC name is dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate.

Molecular Properties

Compound Namedioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
PubChem CID154158253
Molecular FormulaC59H116O4S
Molecular Weight921.64 g/mol
Exact Mass920.86
IUPAC Namedioctadecyl 2-(octadecylsulfanylmethyl)butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H116O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-58(60)55-57(56-64-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKeyIZQALEBNXWVYKF-UHFFFAOYSA-N
XLogP20.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds56
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.64
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didodecyl 2-(dodecylsulfanylmethyl)butanedioate
CID 154108152
dihexyl 2-ethylbutanedioate
CID 138539583
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
butyl 3-decylsulfanylpropanoate
CID 170856947
dipropyl 2-heptylbutanedioate
CID 174805118
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215

Frequently Asked Questions

What is the IUPAC name of dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate?
The IUPAC name of dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate (CID 154158253) is dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate.
What is the SMILES notation for dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate?
The canonical SMILES for dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC(CSCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate?
The InChIKey is IZQALEBNXWVYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-58(60)55-57(56-64-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3.
What are the key properties of dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate?
dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate has a molecular weight of 921.64 g/mol, XLogP of 20.60, 56 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-(octadecylsulfanylmethyl)butanedioate is sourced from PubChem (CID 154158253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).