4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol

C30H38O3 — CID 141208637

IUPAC4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol
SMILESCc1cc(C(CC(C)(C)c2ccc(O)c(C)c2)CC(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C30H38O3/c1-19-14-22(8-11-26(19)31)23(17-29(4,5)24-9-12-27(32)20(2)15-24)18-30(6,7)25-10-13-28(33)21(3)16-25/h8-16,23,31-33H,17-18H2,1-7H3
InChIKeyFMMWIJZKQCGVHU-UHFFFAOYSA-N
MW446.63 g/mol
LogP7.55
Rot. Bonds7

About 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol

4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol (PubChem CID 141208637) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol
PubChem CID141208637
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol
SMILESCc1cc(C(CC(C)(C)c2ccc(O)c(C)c2)CC(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C30H38O3/c1-19-14-22(8-11-26(19)31)23(17-29(4,5)24-9-12-27(32)20(2)15-24)18-30(6,7)25-10-13-28(33)21(3)16-25/h8-16,23,31-33H,17-18H2,1-7H3
InChIKeyFMMWIJZKQCGVHU-UHFFFAOYSA-N
XLogP7.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol?
The IUPAC name of 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol (CID 141208637) is 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol.
What is the SMILES notation for 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol?
The canonical SMILES for 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol is Cc1cc(C(CC(C)(C)c2ccc(O)c(C)c2)CC(C)(C)c2ccc(O)c(C)c2)ccc1O.
What is the InChIKey of 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol?
The InChIKey is FMMWIJZKQCGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O3/c1-19-14-22(8-11-26(19)31)23(17-29(4,5)24-9-12-27(32)20(2)15-24)18-30(6,7)25-10-13-28(33)21(3)16-25/h8-16,23,31-33H,17-18H2,1-7H3.
What are the key properties of 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol?
4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol has a molecular weight of 446.63 g/mol, XLogP of 7.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(4-hydroxy-3-methylphenyl)-2,6-dimethylheptan-4-yl]-2-methylphenol is sourced from PubChem (CID 141208637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).