3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C29H46O6 — CID 159115896

IUPAC3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCc1ccc(O)c(Cc2c(O)ccc(C)c2C(C)(C)C)c1C(C)(C)C.OCCOCCOCCO
InChIInChI=1S/C23H32O2.C6H14O4/c1-14-9-11-18(24)16(20(14)22(3,4)5)13-17-19(25)12-10-15(2)21(17)23(6,7)8;7-1-3-9-5-6-10-4-2-8/h9-12,24-25H,13H2,1-8H3;7-8H,1-6H2
InChIKeyKFBQHPRJXFDDEJ-UHFFFAOYSA-N
MW490.68 g/mol
LogP4.90
Rot. Bonds9

About 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 159115896) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Name3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID159115896
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCc1ccc(O)c(Cc2c(O)ccc(C)c2C(C)(C)C)c1C(C)(C)C.OCCOCCOCCO
InChIInChI=1S/C23H32O2.C6H14O4/c1-14-9-11-18(24)16(20(14)22(3,4)5)13-17-19(25)12-10-15(2)21(17)23(6,7)8;7-1-3-9-5-6-10-4-2-8/h9-12,24-25H,13H2,1-8H3;7-8H,1-6H2
InChIKeyKFBQHPRJXFDDEJ-UHFFFAOYSA-N
XLogP4.90
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 159115896) is 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is Cc1ccc(O)c(Cc2c(O)ccc(C)c2C(C)(C)C)c1C(C)(C)C.OCCOCCOCCO.
What is the InChIKey of 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is KFBQHPRJXFDDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2.C6H14O4/c1-14-9-11-18(24)16(20(14)22(3,4)5)13-17-19(25)12-10-15(2)21(17)23(6,7)8;7-1-3-9-5-6-10-4-2-8/h9-12,24-25H,13H2,1-8H3;7-8H,1-6H2.
What are the key properties of 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 490.68 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 159115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).