4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol

C36H50O3 — CID 174807107

IUPAC4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol
SMILESCCCC(CC(c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1
InChIInChI=1S/C36H50O3/c1-11-12-26(27-13-23(8)34(37)30(17-27)20(2)3)16-33(28-14-24(9)35(38)31(18-28)21(4)5)29-15-25(10)36(39)32(19-29)22(6)7/h13-15,17-22,26,33,37-39H,11-12,16H2,1-10H3
InChIKeyCOMJJDOSFHZDHI-UHFFFAOYSA-N
MW530.79 g/mol
LogP10.20
Rot. Bonds10

About 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol

4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol (PubChem CID 174807107) has the molecular formula C36H50O3 and a molecular weight of 530.79 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol
PubChem CID174807107
Molecular FormulaC36H50O3
Molecular Weight530.79 g/mol
Exact Mass530.38
IUPAC Name4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol
SMILESCCCC(CC(c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1
InChIInChI=1S/C36H50O3/c1-11-12-26(27-13-23(8)34(37)30(17-27)20(2)3)16-33(28-14-24(9)35(38)31(18-28)21(4)5)29-15-25(10)36(39)32(19-29)22(6)7/h13-15,17-22,26,33,37-39H,11-12,16H2,1-10H3
InChIKeyCOMJJDOSFHZDHI-UHFFFAOYSA-N
XLogP10.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol?
The IUPAC name of 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol (CID 174807107) is 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol.
What is the SMILES notation for 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol?
The canonical SMILES for 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol is CCCC(CC(c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1)c1cc(C)c(O)c(C(C)C)c1.
What is the InChIKey of 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol?
The InChIKey is COMJJDOSFHZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O3/c1-11-12-26(27-13-23(8)34(37)30(17-27)20(2)3)16-33(28-14-24(9)35(38)31(18-28)21(4)5)29-15-25(10)36(39)32(19-29)22(6)7/h13-15,17-22,26,33,37-39H,11-12,16H2,1-10H3.
What are the key properties of 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol?
4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol has a molecular weight of 530.79 g/mol, XLogP of 10.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxy-3-methyl-5-propan-2-ylphenyl)hexan-3-yl]-2-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 174807107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).