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

C38H58O6S — CID 11671861

IUPAC4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
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
InChIInChI=1S/C38H58O6S/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/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44)
InChIKeyGONPAIMDIMMKMK-UHFFFAOYSA-N
MW642.94 g/mol
LogP8.99
Rot. Bonds12

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

4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 11671861) has the molecular formula C38H58O6S and a molecular weight of 642.94 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.

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
PubChem CID11671861
Molecular FormulaC38H58O6S
Molecular Weight642.94 g/mol
Exact Mass642.40
IUPAC Name4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
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
InChIInChI=1S/C38H58O6S/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/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44)
InChIKeyGONPAIMDIMMKMK-UHFFFAOYSA-N
XLogP8.99
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 11671861) is 4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic 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?
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 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.
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?
The InChIKey is GONPAIMDIMMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S/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/h19-22,25-26,39-40H,13-18H2,1-12H3,(H,41,42)(H,43,44).
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?
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 642.94 g/mol, XLogP of 8.99, 12 rotatable bonds, 4 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 11671861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).