4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile

C16H25N — CID 18997882

IUPAC4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESC/C=C/C1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C16H25N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,13-16H,4-11H2,1H3/b3-2+
InChIKeyTZYCLGXESJKQIW-NSCUHMNNSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds2

About 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 18997882) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID18997882
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESC/C=C/C1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C16H25N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,13-16H,4-11H2,1H3/b3-2+
InChIKeyTZYCLGXESJKQIW-NSCUHMNNSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.70
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-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 18997882) is 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile is C/C=C/C1CCC(C2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is TZYCLGXESJKQIW-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H25N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,13-16H,4-11H2,1H3/b3-2+.
What are the key properties of 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18997882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).