4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol

C68H104O8S2 — CID 158722292

IUPAC4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
SMILESCC(C)(C)c1cc(CC(CCSCCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H58O6S.C30H46O2S/c1-35(2,3)27-19-23(20-28(31(27)39)36(4,5)6)17-25(33(41)42)13-15-45-16-14-26(34(43)44)18-24-21-29(37(7,8)9)32(40)30(22-24)38(10,11)12;1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44);13-16,31-32H,17-18H2,1-12H3
InChIKeyIKBIPRRLEQOEAB-UHFFFAOYSA-N
MW1113.71 g/mol
LogP17.71
Rot. Bonds16

About 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol (PubChem CID 158722292) has the molecular formula C68H104O8S2 and a molecular weight of 1113.71 g/mol. Its IUPAC name is 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol.

Molecular Properties

Compound Name4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
PubChem CID158722292
Molecular FormulaC68H104O8S2
Molecular Weight1113.71 g/mol
Exact Mass1112.72
IUPAC Name4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
SMILESCC(C)(C)c1cc(CC(CCSCCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H58O6S.C30H46O2S/c1-35(2,3)27-19-23(20-28(31(27)39)36(4,5)6)17-25(33(41)42)13-15-45-16-14-26(34(43)44)18-24-21-29(37(7,8)9)32(40)30(22-24)38(10,11)12;1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44);13-16,31-32H,17-18H2,1-12H3
InChIKeyIKBIPRRLEQOEAB-UHFFFAOYSA-N
XLogP17.71
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.71
LogP ≤ 517.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol?
The IUPAC name of 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol (CID 158722292) is 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol.
What is the SMILES notation for 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol?
The canonical SMILES for 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol is CC(C)(C)c1cc(CC(CCSCCC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol?
The InChIKey is IKBIPRRLEQOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S.C30H46O2S/c1-35(2,3)27-19-23(20-28(31(27)39)36(4,5)6)17-25(33(41)42)13-15-45-16-14-26(34(43)44)18-24-21-29(37(7,8)9)32(40)30(22-24)38(10,11)12;1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44);13-16,31-32H,17-18H2,1-12H3.
What are the key properties of 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol?
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol has a molecular weight of 1113.71 g/mol, XLogP of 17.71, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol is sourced from PubChem (CID 158722292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).