4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid

C36H54O5S2 — CID 143127503

IUPAC4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid
SMILESCCC(C)(Sc1cc(C(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(CC(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54O5S2/c1-14-36(13,43-25-18-26(22(2)3)31(40)27(19-25)34(7,8)9)42-24-17-23(21-33(4,5)6)32(28(20-24)35(10,11)12)41-30(39)16-15-29(37)38/h17-20,22,40H,14-16,21H2,1-13H3,(H,37,38)
InChIKeyDESIFWXEZRZPOS-UHFFFAOYSA-N
MW630.96 g/mol
LogP10.48
Rot. Bonds11

About 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid

4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid (PubChem CID 143127503) has the molecular formula C36H54O5S2 and a molecular weight of 630.96 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid
PubChem CID143127503
Molecular FormulaC36H54O5S2
Molecular Weight630.96 g/mol
Exact Mass630.34
IUPAC Name4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid
SMILESCCC(C)(Sc1cc(C(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(CC(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C36H54O5S2/c1-14-36(13,43-25-18-26(22(2)3)31(40)27(19-25)34(7,8)9)42-24-17-23(21-33(4,5)6)32(28(20-24)35(10,11)12)41-30(39)16-15-29(37)38/h17-20,22,40H,14-16,21H2,1-13H3,(H,37,38)
InChIKeyDESIFWXEZRZPOS-UHFFFAOYSA-N
XLogP10.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.96
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
CID 143127512
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid;2-[[4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 161186347
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
CID 143127523
5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
CID 142183235
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
CID 89228524
5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
CID 25095085
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
CID 88504067
2-[[3-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]amino]acetic acid
CID 142091621
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid
CID 139913438

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid (CID 143127503) is 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid is CCC(C)(Sc1cc(C(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(CC(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid?
The InChIKey is DESIFWXEZRZPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O5S2/c1-14-36(13,43-25-18-26(22(2)3)31(40)27(19-25)34(7,8)9)42-24-17-23(21-33(4,5)6)32(28(20-24)35(10,11)12)41-30(39)16-15-29(37)38/h17-20,22,40H,14-16,21H2,1-13H3,(H,37,38).
What are the key properties of 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid?
4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid has a molecular weight of 630.96 g/mol, XLogP of 10.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)sulfanylbutan-2-ylsulfanyl]-6-(2,2-dimethylpropyl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 143127503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).