4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate

C78H122O8S2 — CID 169276219

IUPAC4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCCCCCSCc1cc(CCC(=O)OCCCCOC(=O)CCc2cc(CSCCCCCCCCCCCC)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C78H122O8S2/c1-15-17-19-21-23-25-27-29-31-35-43-87-55-63-47-57(45-61(71(63)81)49-59-51-65(75(3,4)5)73(83)66(52-59)76(6,7)8)37-39-69(79)85-41-33-34-42-86-70(80)40-38-58-46-62(50-60-53-67(77(9,10)11)74(84)68(54-60)78(12,13)14)72(82)64(48-58)56-88-44-36-32-30-28-26-24-22-20-18-16-2/h45-48,51-54,81-84H,15-44,49-50,55-56H2,1-14H3
InChIKeyLHNPPAHAIXFUFA-UHFFFAOYSA-N
MW1251.96 g/mol
LogP21.62
Rot. Bonds41

About 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate

4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate (PubChem CID 169276219) has the molecular formula C78H122O8S2 and a molecular weight of 1251.96 g/mol. Its IUPAC name is 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
PubChem CID169276219
Molecular FormulaC78H122O8S2
Molecular Weight1251.96 g/mol
Exact Mass1250.86
IUPAC Name4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCCCCCSCc1cc(CCC(=O)OCCCCOC(=O)CCc2cc(CSCCCCCCCCCCCC)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C78H122O8S2/c1-15-17-19-21-23-25-27-29-31-35-43-87-55-63-47-57(45-61(71(63)81)49-59-51-65(75(3,4)5)73(83)66(52-59)76(6,7)8)37-39-69(79)85-41-33-34-42-86-70(80)40-38-58-46-62(50-60-53-67(77(9,10)11)74(84)68(54-60)78(12,13)14)72(82)64(48-58)56-88-44-36-32-30-28-26-24-22-20-18-16-2/h45-48,51-54,81-84H,15-44,49-50,55-56H2,1-14H3
InChIKeyLHNPPAHAIXFUFA-UHFFFAOYSA-N
XLogP21.62
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.96
LogP ≤ 521.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate with MolForge

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Related Compounds

hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate?
The IUPAC name of 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate (CID 169276219) is 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate.
What is the SMILES notation for 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate?
The canonical SMILES for 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate is CCCCCCCCCCCCSCc1cc(CCC(=O)OCCCCOC(=O)CCc2cc(CSCCCCCCCCCCCC)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O.
What is the InChIKey of 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate?
The InChIKey is LHNPPAHAIXFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H122O8S2/c1-15-17-19-21-23-25-27-29-31-35-43-87-55-63-47-57(45-61(71(63)81)49-59-51-65(75(3,4)5)73(83)66(52-59)76(6,7)8)37-39-69(79)85-41-33-34-42-86-70(80)40-38-58-46-62(50-60-53-67(77(9,10)11)74(84)68(54-60)78(12,13)14)72(82)64(48-58)56-88-44-36-32-30-28-26-24-22-20-18-16-2/h45-48,51-54,81-84H,15-44,49-50,55-56H2,1-14H3.
What are the key properties of 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate?
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate has a molecular weight of 1251.96 g/mol, XLogP of 21.62, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 169276219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).