4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile

C17H21NO — CID 70371218

IUPAC4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
SMILESCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)C(=O)C1
InChIInChI=1S/C17H21NO/c1-2-3-4-13-7-10-16(17(19)11-13)15-8-5-14(12-18)6-9-15/h5-6,8-9,13,16H,2-4,7,10-11H2,1H3/t13-,16+/m0/s1
InChIKeyBWNCEKBQXZNGLU-XJKSGUPXSA-N
MW255.36 g/mol
LogP4.20
Rot. Bonds4

About 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile

4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile (PubChem CID 70371218) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
PubChem CID70371218
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
SMILESCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)C(=O)C1
InChIInChI=1S/C17H21NO/c1-2-3-4-13-7-10-16(17(19)11-13)15-8-5-14(12-18)6-9-15/h5-6,8-9,13,16H,2-4,7,10-11H2,1H3/t13-,16+/m0/s1
InChIKeyBWNCEKBQXZNGLU-XJKSGUPXSA-N
XLogP4.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile?
The IUPAC name of 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile (CID 70371218) is 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile.
What is the SMILES notation for 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile?
The canonical SMILES for 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile is CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)C(=O)C1.
What is the InChIKey of 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile?
The InChIKey is BWNCEKBQXZNGLU-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-3-4-13-7-10-16(17(19)11-13)15-8-5-14(12-18)6-9-15/h5-6,8-9,13,16H,2-4,7,10-11H2,1H3/t13-,16+/m0/s1.
What are the key properties of 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile?
4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile is sourced from PubChem (CID 70371218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).