4-butyl-4-cyclohexylcyclohexane-1-carbonitrile

C17H29N — CID 143135178

IUPAC4-butyl-4-cyclohexylcyclohexane-1-carbonitrile
SMILESCCCCC1(C2CCCCC2)CCC(C#N)CC1
InChIInChI=1S/C17H29N/c1-2-3-11-17(16-7-5-4-6-8-16)12-9-15(14-18)10-13-17/h15-16H,2-13H2,1H3
InChIKeyFTJPJQNGEWKFQV-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.46
Rot. Bonds4

About 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile

4-butyl-4-cyclohexylcyclohexane-1-carbonitrile (PubChem CID 143135178) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-4-cyclohexylcyclohexane-1-carbonitrile
PubChem CID143135178
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-butyl-4-cyclohexylcyclohexane-1-carbonitrile
SMILESCCCCC1(C2CCCCC2)CCC(C#N)CC1
InChIInChI=1S/C17H29N/c1-2-3-11-17(16-7-5-4-6-8-16)12-9-15(14-18)10-13-17/h15-16H,2-13H2,1H3
InChIKeyFTJPJQNGEWKFQV-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-1-cycloheptylcycloheptane
CID 140610618
1-butyl-1-cyclohexyl-4-methylcyclohexane
CID 139676896
4-[(4aR,8aS)-8a-butyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]cyclohexane-1-carbonitrile
CID 22825773
(4-butyl-1-cycloheptylcyclohexyl)methanamine
CID 82933672
4-chloro-1-cyclohexyl-1-propylcyclohexane
CID 66776581
1-cyclopropyl-1-pentylcyclopropane
CID 173187185
1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607516
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
CID 54332236
4-(1-butylcyclohexyl)cyclohexane-1-carbaldehyde
CID 174896798
4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 57025886
1-butyl-1-(4-ethenylcyclohexyl)cyclohexane
CID 162340884
(1S,7S)-1-(4-methylpentyl)bicyclo[5.2.0]nonane
CID 90760848

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile?
The IUPAC name of 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile (CID 143135178) is 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile is CCCCC1(C2CCCCC2)CCC(C#N)CC1.
What is the InChIKey of 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile?
The InChIKey is FTJPJQNGEWKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-2-3-11-17(16-7-5-4-6-8-16)12-9-15(14-18)10-13-17/h15-16H,2-13H2,1H3.
What are the key properties of 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile?
4-butyl-4-cyclohexylcyclohexane-1-carbonitrile has a molecular weight of 247.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-cyclohexylcyclohexane-1-carbonitrile is sourced from PubChem (CID 143135178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).