4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile

C15H19NO — CID 54945510

IUPAC4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO/c1-11(9-10-16)14(17)12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9H2,1-4H3
InChIKeyPCGXTEPPWHYEDZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile

4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 54945510) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
PubChem CID54945510
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H19NO/c1-11(9-10-16)14(17)12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9H2,1-4H3
InChIKeyPCGXTEPPWHYEDZ-UHFFFAOYSA-N
XLogP3.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
4-(2-acetylphenyl)-3-methyl-4-oxobutanenitrile
CID 174423861
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile (CID 54945510) is 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is PCGXTEPPWHYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(9-10-16)14(17)12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile?
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 229.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 54945510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).