4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile

C19H31N — CID 67805976

IUPAC4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESC/C=C/CC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C19H31N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,16-19H,4-14H2,1H3/b3-2+
InChIKeyNBEFYEJXLIZOLS-NSCUHMNNSA-N
MW273.46 g/mol
LogP5.87
Rot. Bonds5

About 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile

4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 67805976) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID67805976
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESC/C=C/CC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C19H31N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,16-19H,4-14H2,1H3/b3-2+
InChIKeyNBEFYEJXLIZOLS-NSCUHMNNSA-N
XLogP5.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.87
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-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile (CID 67805976) is 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile is C/C=C/CC1CCC(CCC2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is NBEFYEJXLIZOLS-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H31N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,16-19H,4-14H2,1H3/b3-2+.
What are the key properties of 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 273.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).