2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol

C56H80O4 — CID 87965555

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol
SMILESCC1CC(C)(C)CC(c2ccc(O)c(C(C)(C)C)c2)(c2ccc(O)c(C(C)(C)C)c2)C1.CC1CC(C)(C)CC(c2ccc(O)c(C(C)C)c2)(c2ccc(O)c(C(C)C)c2)C1
InChIInChI=1S/C29H42O2.C27H38O2/c1-19-16-28(8,9)18-29(17-19,20-10-12-24(30)22(14-20)26(2,3)4)21-11-13-25(31)23(15-21)27(5,6)7;1-17(2)22-12-20(8-10-24(22)28)27(15-19(5)14-26(6,7)16-27)21-9-11-25(29)23(13-21)18(3)4/h10-15,19,30-31H,16-18H2,1-9H3;8-13,17-19,28-29H,14-16H2,1-7H3
InChIKeyCKFCUWHHFOLCPR-UHFFFAOYSA-N
MW817.25 g/mol
LogP15.30
Rot. Bonds6

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol (PubChem CID 87965555) has the molecular formula C56H80O4 and a molecular weight of 817.25 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol
PubChem CID87965555
Molecular FormulaC56H80O4
Molecular Weight817.25 g/mol
Exact Mass816.61
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol
SMILESCC1CC(C)(C)CC(c2ccc(O)c(C(C)(C)C)c2)(c2ccc(O)c(C(C)(C)C)c2)C1.CC1CC(C)(C)CC(c2ccc(O)c(C(C)C)c2)(c2ccc(O)c(C(C)C)c2)C1
InChIInChI=1S/C29H42O2.C27H38O2/c1-19-16-28(8,9)18-29(17-19,20-10-12-24(30)22(14-20)26(2,3)4)21-11-13-25(31)23(15-21)27(5,6)7;1-17(2)22-12-20(8-10-24(22)28)27(15-19(5)14-26(6,7)16-27)21-9-11-25(29)23(13-21)18(3)4/h10-15,19,30-31H,16-18H2,1-9H3;8-13,17-19,28-29H,14-16H2,1-7H3
InChIKeyCKFCUWHHFOLCPR-UHFFFAOYSA-N
XLogP15.30
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 515.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol (CID 87965555) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol is CC1CC(C)(C)CC(c2ccc(O)c(C(C)(C)C)c2)(c2ccc(O)c(C(C)(C)C)c2)C1.CC1CC(C)(C)CC(c2ccc(O)c(C(C)C)c2)(c2ccc(O)c(C(C)C)c2)C1.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol?
The InChIKey is CKFCUWHHFOLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2.C27H38O2/c1-19-16-28(8,9)18-29(17-19,20-10-12-24(30)22(14-20)26(2,3)4)21-11-13-25(31)23(15-21)27(5,6)7;1-17(2)22-12-20(8-10-24(22)28)27(15-19(5)14-26(6,7)16-27)21-9-11-25(29)23(13-21)18(3)4/h10-15,19,30-31H,16-18H2,1-9H3;8-13,17-19,28-29H,14-16H2,1-7H3.
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol has a molecular weight of 817.25 g/mol, XLogP of 15.30, 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-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;4-[1-(4-hydroxy-3-propan-2-ylphenyl)-3,3,5-trimethylcyclohexyl]-2-propan-2-ylphenol is sourced from PubChem (CID 87965555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).