5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane

C39H64O5S2 — CID 143127512

IUPAC5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
SMILESCC.CC(C)C.CCC(C)(Sc1ccc(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48O5S2.C4H10.C2H6/c1-12-33(11,40-22-19-24(31(5,6)7)29(37)25(20-22)32(8,9)10)39-21-16-17-26(23(18-21)30(2,3)4)38-28(36)15-13-14-27(34)35;1-4(2)3;1-2/h16-20,37H,12-15H2,1-11H3,(H,34,35);4H,1-3H3;1-2H3
InChIKeyWTEDLCZUOGWIDY-UHFFFAOYSA-N
MW677.07 g/mol
LogP12.14
Rot. Bonds10

About 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane

5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane (PubChem CID 143127512) has the molecular formula C39H64O5S2 and a molecular weight of 677.07 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane.

Molecular Properties

Compound Name5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
PubChem CID143127512
Molecular FormulaC39H64O5S2
Molecular Weight677.07 g/mol
Exact Mass676.42
IUPAC Name5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
SMILESCC.CC(C)C.CCC(C)(Sc1ccc(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48O5S2.C4H10.C2H6/c1-12-33(11,40-22-19-24(31(5,6)7)29(37)25(20-22)32(8,9)10)39-21-16-17-26(23(18-21)30(2,3)4)38-28(36)15-13-14-27(34)35;1-4(2)3;1-2/h16-20,37H,12-15H2,1-11H3,(H,34,35);4H,1-3H3;1-2H3
InChIKeyWTEDLCZUOGWIDY-UHFFFAOYSA-N
XLogP12.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 512.14
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'}

Analyze 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane?
The IUPAC name of 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane (CID 143127512) is 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane.
What is the SMILES notation for 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane?
The canonical SMILES for 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane is CC.CC(C)C.CCC(C)(Sc1ccc(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane?
The InChIKey is WTEDLCZUOGWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O5S2.C4H10.C2H6/c1-12-33(11,40-22-19-24(31(5,6)7)29(37)25(20-22)32(8,9)10)39-21-16-17-26(23(18-21)30(2,3)4)38-28(36)15-13-14-27(34)35;1-4(2)3;1-2/h16-20,37H,12-15H2,1-11H3,(H,34,35);4H,1-3H3;1-2H3.
What are the key properties of 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane?
5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane has a molecular weight of 677.07 g/mol, XLogP of 12.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane is sourced from PubChem (CID 143127512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).