4-(5,5-dimethylhexanoyl)benzonitrile

C15H19NO — CID 157255786

IUPAC4-(5,5-dimethylhexanoyl)benzonitrile
SMILESCC(C)(C)CCCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO/c1-15(2,3)10-4-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,4-5,10H2,1-3H3
InChIKeyOJVJLVBVOMKJKV-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.96
Rot. Bonds4

About 4-(5,5-dimethylhexanoyl)benzonitrile

4-(5,5-dimethylhexanoyl)benzonitrile (PubChem CID 157255786) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(5,5-dimethylhexanoyl)benzonitrile.

Molecular Properties

Compound Name4-(5,5-dimethylhexanoyl)benzonitrile
PubChem CID157255786
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-(5,5-dimethylhexanoyl)benzonitrile
SMILESCC(C)(C)CCCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO/c1-15(2,3)10-4-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,4-5,10H2,1-3H3
InChIKeyOJVJLVBVOMKJKV-UHFFFAOYSA-N
XLogP3.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
CID 59887123
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
CID 14380227
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexanoyl)benzonitrile?
The IUPAC name of 4-(5,5-dimethylhexanoyl)benzonitrile (CID 157255786) is 4-(5,5-dimethylhexanoyl)benzonitrile.
What is the SMILES notation for 4-(5,5-dimethylhexanoyl)benzonitrile?
The canonical SMILES for 4-(5,5-dimethylhexanoyl)benzonitrile is CC(C)(C)CCCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(5,5-dimethylhexanoyl)benzonitrile?
The InChIKey is OJVJLVBVOMKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-15(2,3)10-4-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 4-(5,5-dimethylhexanoyl)benzonitrile?
4-(5,5-dimethylhexanoyl)benzonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexanoyl)benzonitrile is sourced from PubChem (CID 157255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).