1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one

C31H46O2 — CID 118518907

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H46O2/c1-28(2,3)22-15-13-20(23(19-22)29(4,5)6)14-16-26(32)21-17-24(30(7,8)9)27(33)25(18-21)31(10,11)12/h13,15,17-19,33H,14,16H2,1-12H3
InChIKeyYECWJGDJSOBLRY-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.40
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one (PubChem CID 118518907) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
PubChem CID118518907
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H46O2/c1-28(2,3)22-15-13-20(23(19-22)29(4,5)6)14-16-26(32)21-17-24(30(7,8)9)27(33)25(18-21)31(10,11)12/h13,15,17-19,33H,14,16H2,1-12H3
InChIKeyYECWJGDJSOBLRY-UHFFFAOYSA-N
XLogP8.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
3-(2-tert-butyl-4-hydroxyphenyl)propanoate
CID 19073929
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009
3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride
CID 175601429
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 23046494
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one (CID 118518907) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one is CC(C)(C)c1ccc(CCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one?
The InChIKey is YECWJGDJSOBLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-28(2,3)22-15-13-20(23(19-22)29(4,5)6)14-16-26(32)21-17-24(30(7,8)9)27(33)25(18-21)31(10,11)12/h13,15,17-19,33H,14,16H2,1-12H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one has a molecular weight of 450.71 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one is sourced from PubChem (CID 118518907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).