2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile

C13H19NO — CID 15046990

IUPAC2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile
SMILESC=CCC(C#N)CC(=O)C1CCCCC1
InChIInChI=1S/C13H19NO/c1-2-6-11(10-14)9-13(15)12-7-4-3-5-8-12/h2,11-12H,1,3-9H2
InChIKeyNKFZVFQRDHVPAY-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile

2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile (PubChem CID 15046990) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile
PubChem CID15046990
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile
SMILESC=CCC(C#N)CC(=O)C1CCCCC1
InChIInChI=1S/C13H19NO/c1-2-6-11(10-14)9-13(15)12-7-4-3-5-8-12/h2,11-12H,1,3-9H2
InChIKeyNKFZVFQRDHVPAY-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile?
The IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile (CID 15046990) is 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile.
What is the SMILES notation for 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile?
The canonical SMILES for 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile is C=CCC(C#N)CC(=O)C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile?
The InChIKey is NKFZVFQRDHVPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-6-11(10-14)9-13(15)12-7-4-3-5-8-12/h2,11-12H,1,3-9H2.
What are the key properties of 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile?
2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-oxoethyl)pent-4-enenitrile is sourced from PubChem (CID 15046990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).