2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid

C36H64O3 — CID 57214564

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H64O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(8,33(38)39)29-27-30(34(2,3)4)32(37)31(28-29)35(5,6)7/h27-28,37H,9-26H2,1-8H3,(H,38,39)
InChIKeyQMUYOVZFDQRNKX-UHFFFAOYSA-N
MW544.91 g/mol
LogP11.37
Rot. Bonds20

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid

2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid (PubChem CID 57214564) has the molecular formula C36H64O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
PubChem CID57214564
Molecular FormulaC36H64O3
Molecular Weight544.91 g/mol
Exact Mass544.49
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H64O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(8,33(38)39)29-27-30(34(2,3)4)32(37)31(28-29)35(5,6)7/h27-28,37H,9-26H2,1-8H3,(H,38,39)
InChIKeyQMUYOVZFDQRNKX-UHFFFAOYSA-N
XLogP11.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid (CID 57214564) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid is CCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid?
The InChIKey is QMUYOVZFDQRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(8,33(38)39)29-27-30(34(2,3)4)32(37)31(28-29)35(5,6)7/h27-28,37H,9-26H2,1-8H3,(H,38,39).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid has a molecular weight of 544.91 g/mol, XLogP of 11.37, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid is sourced from PubChem (CID 57214564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).