2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid

C59H102O6S2 — CID 88844181

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid
SMILESCCCCCCCCCCCCC(C)(SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCCCCCCCCCC(SCc1cc(C)c(O)c(C)c1)C(=O)O
InChIInChI=1S/C30H52O3S.C29H50O3S/c1-9-10-11-12-13-14-15-16-17-18-19-30(8,27(32)33)34-22-23-20-24(28(2,3)4)26(31)25(21-23)29(5,6)7;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29(31)32)33-23-26-21-24(2)28(30)25(3)22-26/h20-21,31H,9-19,22H2,1-8H3,(H,32,33);21-22,27,30H,4-20,23H2,1-3H3,(H,31,32)
InChIKeyZKEFZQMUQJYBMC-UHFFFAOYSA-N
MW971.59 g/mol
LogP18.72
Rot. Bonds36

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid (PubChem CID 88844181) has the molecular formula C59H102O6S2 and a molecular weight of 971.59 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid
PubChem CID88844181
Molecular FormulaC59H102O6S2
Molecular Weight971.59 g/mol
Exact Mass970.71
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid
SMILESCCCCCCCCCCCCC(C)(SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCCCCCCCCCC(SCc1cc(C)c(O)c(C)c1)C(=O)O
InChIInChI=1S/C30H52O3S.C29H50O3S/c1-9-10-11-12-13-14-15-16-17-18-19-30(8,27(32)33)34-22-23-20-24(28(2,3)4)26(31)25(21-23)29(5,6)7;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29(31)32)33-23-26-21-24(2)28(30)25(3)22-26/h20-21,31H,9-19,22H2,1-8H3,(H,32,33);21-22,27,30H,4-20,23H2,1-3H3,(H,31,32)
InChIKeyZKEFZQMUQJYBMC-UHFFFAOYSA-N
XLogP18.72
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.59
LogP ≤ 518.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid (CID 88844181) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid is CCCCCCCCCCCCC(C)(SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCCCCCCCCCC(SCc1cc(C)c(O)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid?
The InChIKey is ZKEFZQMUQJYBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3S.C29H50O3S/c1-9-10-11-12-13-14-15-16-17-18-19-30(8,27(32)33)34-22-23-20-24(28(2,3)4)26(31)25(21-23)29(5,6)7;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29(31)32)33-23-26-21-24(2)28(30)25(3)22-26/h20-21,31H,9-19,22H2,1-8H3,(H,32,33);21-22,27,30H,4-20,23H2,1-3H3,(H,31,32).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid has a molecular weight of 971.59 g/mol, XLogP of 18.72, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid is sourced from PubChem (CID 88844181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).