2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol

C34H36O4 — CID 23454249

IUPAC2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCC(c3ccc(O)c(C)c3)(c3ccc(O)c(C)c3)CC2)ccc1O
InChIInChI=1S/C34H36O4/c1-21-17-25(5-9-29(21)35)33(26-6-10-30(36)22(2)18-26)13-15-34(16-14-33,27-7-11-31(37)23(3)19-27)28-8-12-32(38)24(4)20-28/h5-12,17-20,35-38H,13-16H2,1-4H3
InChIKeyMTNNDVOSVPWQHW-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.59
Rot. Bonds4

About 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol

2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol (PubChem CID 23454249) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol
PubChem CID23454249
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCC(c3ccc(O)c(C)c3)(c3ccc(O)c(C)c3)CC2)ccc1O
InChIInChI=1S/C34H36O4/c1-21-17-25(5-9-29(21)35)33(26-6-10-30(36)22(2)18-26)13-15-34(16-14-33,27-7-11-31(37)23(3)19-27)28-8-12-32(38)24(4)20-28/h5-12,17-20,35-38H,13-16H2,1-4H3
InChIKeyMTNNDVOSVPWQHW-UHFFFAOYSA-N
XLogP7.59
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol?
The IUPAC name of 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol (CID 23454249) is 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol.
What is the SMILES notation for 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol?
The canonical SMILES for 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol is Cc1cc(C2(c3ccc(O)c(C)c3)CCC(c3ccc(O)c(C)c3)(c3ccc(O)c(C)c3)CC2)ccc1O.
What is the InChIKey of 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol?
The InChIKey is MTNNDVOSVPWQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4/c1-21-17-25(5-9-29(21)35)33(26-6-10-30(36)22(2)18-26)13-15-34(16-14-33,27-7-11-31(37)23(3)19-27)28-8-12-32(38)24(4)20-28/h5-12,17-20,35-38H,13-16H2,1-4H3.
What are the key properties of 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol?
2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol has a molecular weight of 508.66 g/mol, XLogP of 7.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol is sourced from PubChem (CID 23454249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).