bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate

C25H34O4 — CID 57220780

IUPACbis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate
SMILESCC(=O)OC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H34O4/c1-14-10-17(21(27)19(12-14)24(4,5)6)23(29-16(3)26)18-11-15(2)13-20(22(18)28)25(7,8)9/h10-13,23,27-28H,1-9H3
InChIKeyCTPYDXUFPQCJEK-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.96
Rot. Bonds3

About bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate

bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate (PubChem CID 57220780) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate.

Molecular Properties

Compound Namebis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate
PubChem CID57220780
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namebis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate
SMILESCC(=O)OC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H34O4/c1-14-10-17(21(27)19(12-14)24(4,5)6)23(29-16(3)26)18-11-15(2)13-20(22(18)28)25(7,8)9/h10-13,23,27-28H,1-9H3
InChIKeyCTPYDXUFPQCJEK-UHFFFAOYSA-N
XLogP5.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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;methyl 2-methylprop-2-enoate
CID 159476721
2-tert-butyl-4-methyl-6-[(2R)-pentan-2-yl]phenol
CID 90297655
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate?
The IUPAC name of bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate (CID 57220780) is bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate.
What is the SMILES notation for bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate?
The canonical SMILES for bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate is CC(=O)OC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O.
What is the InChIKey of bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate?
The InChIKey is CTPYDXUFPQCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-14-10-17(21(27)19(12-14)24(4,5)6)23(29-16(3)26)18-11-15(2)13-20(22(18)28)25(7,8)9/h10-13,23,27-28H,1-9H3.
What are the key properties of bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate?
bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate has a molecular weight of 398.54 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl acetate is sourced from PubChem (CID 57220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).