2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate

C20H32O3 — CID 159476721

IUPAC2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C5H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)5(6)7-3/h8-9,16H,1-7H3;1H2,2-3H3
InChIKeyLWLZCLNQQBXKKF-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.03
Rot. Bonds1

About 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate

2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate (PubChem CID 159476721) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
PubChem CID159476721
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C5H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)5(6)7-3/h8-9,16H,1-7H3;1H2,2-3H3
InChIKeyLWLZCLNQQBXKKF-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate
CID 57220780
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate?
The IUPAC name of 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate (CID 159476721) is 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate?
The InChIKey is LWLZCLNQQBXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C5H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2)5(6)7-3/h8-9,16H,1-7H3;1H2,2-3H3.
What are the key properties of 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate?
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate has a molecular weight of 320.47 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 159476721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).