octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate

C59H108O5S2 — CID 88766872

IUPACoctadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CSC(SCC(=O)OCCCCCCCCCCCCCCCCCC)C(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C59H108O5S2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-63-53(60)48-65-56(59(9,10)47-50-45-51(57(3,4)5)55(62)52(46-50)58(6,7)8)66-49-54(61)64-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h45-46,56,62H,11-44,47-49H2,1-10H3
InChIKeyZMJAAWGOINLMAB-UHFFFAOYSA-N
MW961.64 g/mol
LogP18.96
Rot. Bonds43

About octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate

octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate (PubChem CID 88766872) has the molecular formula C59H108O5S2 and a molecular weight of 961.64 g/mol. Its IUPAC name is octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate.

Molecular Properties

Compound Nameoctadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
PubChem CID88766872
Molecular FormulaC59H108O5S2
Molecular Weight961.64 g/mol
Exact Mass960.76
IUPAC Nameoctadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CSC(SCC(=O)OCCCCCCCCCCCCCCCCCC)C(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C59H108O5S2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-63-53(60)48-65-56(59(9,10)47-50-45-51(57(3,4)5)55(62)52(46-50)58(6,7)8)66-49-54(61)64-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h45-46,56,62H,11-44,47-49H2,1-10H3
InChIKeyZMJAAWGOINLMAB-UHFFFAOYSA-N
XLogP18.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.64
LogP ≤ 518.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate with MolForge

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Related Compounds

hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate?
The IUPAC name of octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate (CID 88766872) is octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate.
What is the SMILES notation for octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate?
The canonical SMILES for octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate is CCCCCCCCCCCCCCCCCCOC(=O)CSC(SCC(=O)OCCCCCCCCCCCCCCCCCC)C(C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate?
The InChIKey is ZMJAAWGOINLMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108O5S2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-63-53(60)48-65-56(59(9,10)47-50-45-51(57(3,4)5)55(62)52(46-50)58(6,7)8)66-49-54(61)64-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h45-46,56,62H,11-44,47-49H2,1-10H3.
What are the key properties of octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate?
octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate has a molecular weight of 961.64 g/mol, XLogP of 18.96, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate is sourced from PubChem (CID 88766872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).