4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile

C18H33N — CID 153499914

IUPAC4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile
SMILESCC(C)(C)C1CCC(C(CCC#N)C(C)(C)C)CC1
InChIInChI=1S/C18H33N/c1-17(2,3)15-11-9-14(10-12-15)16(8-7-13-19)18(4,5)6/h14-16H,7-12H2,1-6H3
InChIKeyJNHACBBNFYDIMW-UHFFFAOYSA-N
MW263.47 g/mol
LogP5.80
Rot. Bonds3

About 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile

4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile (PubChem CID 153499914) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile
PubChem CID153499914
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile
SMILESCC(C)(C)C1CCC(C(CCC#N)C(C)(C)C)CC1
InChIInChI=1S/C18H33N/c1-17(2,3)15-11-9-14(10-12-15)16(8-7-13-19)18(4,5)6/h14-16H,7-12H2,1-6H3
InChIKeyJNHACBBNFYDIMW-UHFFFAOYSA-N
XLogP5.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile?
The IUPAC name of 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile (CID 153499914) is 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile.
What is the SMILES notation for 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile?
The canonical SMILES for 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile is CC(C)(C)C1CCC(C(CCC#N)C(C)(C)C)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile?
The InChIKey is JNHACBBNFYDIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-17(2,3)15-11-9-14(10-12-15)16(8-7-13-19)18(4,5)6/h14-16H,7-12H2,1-6H3.
What are the key properties of 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile?
4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile has a molecular weight of 263.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexyl)-5,5-dimethylhexanenitrile is sourced from PubChem (CID 153499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).