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

C55H84O9S — CID 158297139

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

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid (PubChem CID 158297139) has the molecular formula C55H84O9S and a molecular weight of 921.33 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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
• PubChem CID: 158297139
• Molecular Formula: C55H84O9S
• Molecular Weight: 921.33 g/mol
• Exact Mass: 920.58
• IUPAC Name: 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
• SMILES: 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(CCC(=O)O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C38H58O6S.C17H26O3/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;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44);9-10,20H,7-8H2,1-6H3,(H,18,19)
• InChIKey: GMAYLDTVNWEDSB-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 172.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.33
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?

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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid (CID 158297139) is 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid.

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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?

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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid 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(CCC(=O)O)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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?

The InChIKey is GMAYLDTVNWEDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S.C17H26O3/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;1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44);9-10,20H,7-8H2,1-6H3,(H,18,19).

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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid?

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid has a molecular weight of 921.33 g/mol, XLogP of 12.99, 15 rotatable bonds, 6 hydrogen bond donors, and 7 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;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 158297139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).