bis(2,6-ditert-butylphenyl)methanone

C29H42O — CID 154326644

IUPACbis(2,6-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1C(=O)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C29H42O/c1-26(2,3)19-15-13-16-20(27(4,5)6)23(19)25(30)24-21(28(7,8)9)17-14-18-22(24)29(10,11)12/h13-18H,1-12H3
InChIKeyDKEGXGMZEXUZJS-UHFFFAOYSA-N
MW406.65 g/mol
LogP8.11
Rot. Bonds2

About bis(2,6-ditert-butylphenyl)methanone

bis(2,6-ditert-butylphenyl)methanone (PubChem CID 154326644) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is bis(2,6-ditert-butylphenyl)methanone.

Molecular Properties

Compound Namebis(2,6-ditert-butylphenyl)methanone
PubChem CID154326644
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Namebis(2,6-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1C(=O)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C29H42O/c1-26(2,3)19-15-13-16-20(27(4,5)6)23(19)25(30)24-21(28(7,8)9)17-14-18-22(24)29(10,11)12/h13-18H,1-12H3
InChIKeyDKEGXGMZEXUZJS-UHFFFAOYSA-N
XLogP8.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-2-carboxyphenolate
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2-tert-butyl-6-(2,2-dimethylpropyl)benzamide
CID 66973629
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
N-(2-amino-6-tert-butylphenyl)acetamide
CID 11959033
3-tert-butylphthalic acid;N,N-dimethylformamide
CID 160806964
2,3-ditert-butylbenzoic acid
CID 19875149
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
CID 175472927
CID 175472927
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butylphenyl)methanone?
The IUPAC name of bis(2,6-ditert-butylphenyl)methanone (CID 154326644) is bis(2,6-ditert-butylphenyl)methanone.
What is the SMILES notation for bis(2,6-ditert-butylphenyl)methanone?
The canonical SMILES for bis(2,6-ditert-butylphenyl)methanone is CC(C)(C)c1cccc(C(C)(C)C)c1C(=O)c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of bis(2,6-ditert-butylphenyl)methanone?
The InChIKey is DKEGXGMZEXUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O/c1-26(2,3)19-15-13-16-20(27(4,5)6)23(19)25(30)24-21(28(7,8)9)17-14-18-22(24)29(10,11)12/h13-18H,1-12H3.
What are the key properties of bis(2,6-ditert-butylphenyl)methanone?
bis(2,6-ditert-butylphenyl)methanone has a molecular weight of 406.65 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butylphenyl)methanone is sourced from PubChem (CID 154326644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).