4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile

C13H21N — CID 166943874

IUPAC4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile
SMILESCCC(=CC1CCC(C#N)CC1)CC
InChIInChI=1S/C13H21N/c1-3-11(4-2)9-12-5-7-13(10-14)8-6-12/h9,12-13H,3-8H2,1-2H3
InChIKeyZYDGKIZDVQLTNS-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.06
Rot. Bonds3

About 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile

4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile (PubChem CID 166943874) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile
PubChem CID166943874
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile
SMILESCCC(=CC1CCC(C#N)CC1)CC
InChIInChI=1S/C13H21N/c1-3-11(4-2)9-12-5-7-13(10-14)8-6-12/h9,12-13H,3-8H2,1-2H3
InChIKeyZYDGKIZDVQLTNS-UHFFFAOYSA-N
XLogP4.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile (CID 166943874) is 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile is CCC(=CC1CCC(C#N)CC1)CC.
What is the InChIKey of 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile?
The InChIKey is ZYDGKIZDVQLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-11(4-2)9-12-5-7-13(10-14)8-6-12/h9,12-13H,3-8H2,1-2H3.
What are the key properties of 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile?
4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile has a molecular weight of 191.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 166943874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).