3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile

C16H27N — CID 114277439

IUPAC3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C2CCCC(C)C2)C1
InChIInChI=1S/C16H27N/c1-3-14-7-5-9-16(11-14,12-17)15-8-4-6-13(2)10-15/h13-15H,3-11H2,1-2H3
InChIKeyJTBNKZFVBQQPSE-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.92
Rot. Bonds2

About 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile

3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 114277439) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID114277439
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C2CCCC(C)C2)C1
InChIInChI=1S/C16H27N/c1-3-14-7-5-9-16(11-14,12-17)15-8-4-6-13(2)10-15/h13-15H,3-11H2,1-2H3
InChIKeyJTBNKZFVBQQPSE-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(3-ethylcyclohexyl)-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
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3-ethyl-1-(oxolan-2-ylmethyl)cyclohexane-1-carbonitrile
CID 65401037
3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79131191
2-[1-[(1S,3R)-3-methylcyclohexyl]cyclohexyl]propanedinitrile
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cyclobutane;ethane;ethylcyclobutane;methane;methylcyclobutane
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile (CID 114277439) is 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C2CCCC(C)C2)C1.
What is the InChIKey of 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is JTBNKZFVBQQPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-3-14-7-5-9-16(11-14,12-17)15-8-4-6-13(2)10-15/h13-15H,3-11H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile?
3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 233.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 114277439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).