3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid

C47H76O6S — CID 87696297

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)O)C(CCS)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C47H76O6S/c1-14-15-16-17-18-19-20-21-22-23-25-53-42(52)47(41(50)51,31-32-27-35(43(2,3)4)39(48)36(28-32)44(5,6)7)34(24-26-54)33-29-37(45(8,9)10)40(49)38(30-33)46(11,12)13/h27-30,34,48-49,54H,14-26,31H2,1-13H3,(H,50,51)
InChIKeyXLGCIEQBVZDUAB-UHFFFAOYSA-N
MW769.19 g/mol
LogP12.47
Rot. Bonds19

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid (PubChem CID 87696297) has the molecular formula C47H76O6S and a molecular weight of 769.19 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid
PubChem CID87696297
Molecular FormulaC47H76O6S
Molecular Weight769.19 g/mol
Exact Mass768.54
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)O)C(CCS)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C47H76O6S/c1-14-15-16-17-18-19-20-21-22-23-25-53-42(52)47(41(50)51,31-32-27-35(43(2,3)4)39(48)36(28-32)44(5,6)7)34(24-26-54)33-29-37(45(8,9)10)40(49)38(30-33)46(11,12)13/h27-30,34,48-49,54H,14-26,31H2,1-13H3,(H,50,51)
InChIKeyXLGCIEQBVZDUAB-UHFFFAOYSA-N
XLogP12.47
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.19
LogP ≤ 512.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
CID 88766872
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 87696754
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
CID 175327402
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid (CID 87696297) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid is CCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)O)C(CCS)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid?
The InChIKey is XLGCIEQBVZDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O6S/c1-14-15-16-17-18-19-20-21-22-23-25-53-42(52)47(41(50)51,31-32-27-35(43(2,3)4)39(48)36(28-32)44(5,6)7)34(24-26-54)33-29-37(45(8,9)10)40(49)38(30-33)46(11,12)13/h27-30,34,48-49,54H,14-26,31H2,1-13H3,(H,50,51).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid has a molecular weight of 769.19 g/mol, XLogP of 12.47, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-dodecoxycarbonyl-5-sulfanylpentanoic acid is sourced from PubChem (CID 87696297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).