2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol

C55H82O4 — CID 160596622

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
SMILESCC(C)(C)c1cc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(c1cc(C)c(O)c(C(C)(C)C)c1)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46O2.C25H36O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12;1-10-19(17-11-15(2)22(26)20(13-17)24(4,5)6)18-12-16(3)23(27)21(14-18)25(7,8)9/h15-18,31-32H,13-14H2,1-12H3;11-14,19,26-27H,10H2,1-9H3
InChIKeyRDSJRXAEIHONMJ-UHFFFAOYSA-N
MW807.26 g/mol
LogP14.92
Rot. Bonds6

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol (PubChem CID 160596622) has the molecular formula C55H82O4 and a molecular weight of 807.26 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
PubChem CID160596622
Molecular FormulaC55H82O4
Molecular Weight807.26 g/mol
Exact Mass806.62
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
SMILESCC(C)(C)c1cc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(c1cc(C)c(O)c(C(C)(C)C)c1)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46O2.C25H36O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12;1-10-19(17-11-15(2)22(26)20(13-17)24(4,5)6)18-12-16(3)23(27)21(14-18)25(7,8)9/h15-18,31-32H,13-14H2,1-12H3;11-14,19,26-27H,10H2,1-9H3
InChIKeyRDSJRXAEIHONMJ-UHFFFAOYSA-N
XLogP14.92
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.26
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol (CID 160596622) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol is CC(C)(C)c1cc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(c1cc(C)c(O)c(C(C)(C)C)c1)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol?
The InChIKey is RDSJRXAEIHONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2.C25H36O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12;1-10-19(17-11-15(2)22(26)20(13-17)24(4,5)6)18-12-16(3)23(27)21(14-18)25(7,8)9/h15-18,31-32H,13-14H2,1-12H3;11-14,19,26-27H,10H2,1-9H3.
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol has a molecular weight of 807.26 g/mol, XLogP of 14.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol is sourced from PubChem (CID 160596622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).