[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate

C64H110O4S3 — CID 118042625

IUPAC[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(=O)CCSCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C64H110O4S3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-69-47-43-61(65)67-57-49-53(3)59(51-55(57)63(5,6)7)71-60-52-56(64(8,9)10)58(50-54(60)4)68-62(66)44-48-70-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-52H,11-48H2,1-10H3
InChIKeyURZPKEMJUJHIAI-UHFFFAOYSA-N
MW1039.78 g/mol
LogP21.63
Rot. Bonds44

About [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate (PubChem CID 118042625) has the molecular formula C64H110O4S3 and a molecular weight of 1039.78 g/mol. Its IUPAC name is [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate.

Molecular Properties

Compound Name[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
PubChem CID118042625
Molecular FormulaC64H110O4S3
Molecular Weight1039.78 g/mol
Exact Mass1038.76
IUPAC Name[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(=O)CCSCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C64H110O4S3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-69-47-43-61(65)67-57-49-53(3)59(51-55(57)63(5,6)7)71-60-52-56(64(8,9)10)58(50-54(60)4)68-62(66)44-48-70-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-52H,11-48H2,1-10H3
InChIKeyURZPKEMJUJHIAI-UHFFFAOYSA-N
XLogP21.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.78
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate with MolForge

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Related Compounds

(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
CID 174701215
[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 129059063
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196
[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 118042629
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate
CID 164800249
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-methyl-4,6-bis(octylsulfanylmethyl)phenol
CID 159158102
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate?
The IUPAC name of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate (CID 118042625) is [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate.
What is the SMILES notation for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate?
The canonical SMILES for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(OC(=O)CCSCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate?
The InChIKey is URZPKEMJUJHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H110O4S3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-69-47-43-61(65)67-57-49-53(3)59(51-55(57)63(5,6)7)71-60-52-56(64(8,9)10)58(50-54(60)4)68-62(66)44-48-70-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-52H,11-48H2,1-10H3.
What are the key properties of [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate?
[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate has a molecular weight of 1039.78 g/mol, XLogP of 21.63, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate is sourced from PubChem (CID 118042625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).