2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid

C26H36O4 — CID 175171517

IUPAC2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1cc(Cc2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H32O2.C3H4O2/c1-14-9-17(21(25)18(10-14)22(3,4)5)12-16-11-15(2)20(24)19(13-16)23(6,7)8;1-2-3(4)5/h9-11,13,24-25H,12H2,1-8H3;2H,1H2,(H,4,5)
InChIKeyQPBYNUWRHRPTEL-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.16
Rot. Bonds3

About 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid

2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid (PubChem CID 175171517) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
PubChem CID175171517
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1cc(Cc2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H32O2.C3H4O2/c1-14-9-17(21(25)18(10-14)22(3,4)5)12-16-11-15(2)20(24)19(13-16)23(6,7)8;1-2-3(4)5/h9-11,13,24-25H,12H2,1-8H3;2H,1H2,(H,4,5)
InChIKeyQPBYNUWRHRPTEL-UHFFFAOYSA-N
XLogP6.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
CID 87424514
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid
CID 21107860
(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
CID 19759955
2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
CID 88524964
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 21282731

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid?
The IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid (CID 175171517) is 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid.
What is the SMILES notation for 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid?
The canonical SMILES for 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid is C=CC(=O)O.Cc1cc(Cc2cc(C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid?
The InChIKey is QPBYNUWRHRPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2.C3H4O2/c1-14-9-17(21(25)18(10-14)22(3,4)5)12-16-11-15(2)20(24)19(13-16)23(6,7)8;1-2-3(4)5/h9-11,13,24-25H,12H2,1-8H3;2H,1H2,(H,4,5).
What are the key properties of 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid?
2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid is sourced from PubChem (CID 175171517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).