cyclohexyl 8-cyanooctanoate

C15H25NO2 — CID 154185213

IUPACcyclohexyl 8-cyanooctanoate
SMILESN#CCCCCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C15H25NO2/c16-13-9-4-2-1-3-8-12-15(17)18-14-10-6-5-7-11-14/h14H,1-12H2
InChIKeyVOJRFXODZVBRNG-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.12
Rot. Bonds8

About cyclohexyl 8-cyanooctanoate

cyclohexyl 8-cyanooctanoate (PubChem CID 154185213) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is cyclohexyl 8-cyanooctanoate.

Molecular Properties

Compound Namecyclohexyl 8-cyanooctanoate
PubChem CID154185213
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namecyclohexyl 8-cyanooctanoate
SMILESN#CCCCCCCCC(=O)OC1CCCCC1
InChIInChI=1S/C15H25NO2/c16-13-9-4-2-1-3-8-12-15(17)18-14-10-6-5-7-11-14/h14H,1-12H2
InChIKeyVOJRFXODZVBRNG-UHFFFAOYSA-N
XLogP4.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 8-cyanooctanoate?
The IUPAC name of cyclohexyl 8-cyanooctanoate (CID 154185213) is cyclohexyl 8-cyanooctanoate.
What is the SMILES notation for cyclohexyl 8-cyanooctanoate?
The canonical SMILES for cyclohexyl 8-cyanooctanoate is N#CCCCCCCCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 8-cyanooctanoate?
The InChIKey is VOJRFXODZVBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c16-13-9-4-2-1-3-8-12-15(17)18-14-10-6-5-7-11-14/h14H,1-12H2.
What are the key properties of cyclohexyl 8-cyanooctanoate?
cyclohexyl 8-cyanooctanoate has a molecular weight of 251.37 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 8-cyanooctanoate is sourced from PubChem (CID 154185213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).