methyl 11-cyanoundecanoate

C13H23NO2 — CID 10977153

IUPACmethyl 11-cyanoundecanoate
SMILESCOC(=O)CCCCCCCCCCC#N
InChIInChI=1S/C13H23NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-11H2,1H3
InChIKeyGKXUVTQXTRUSGH-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.58
Rot. Bonds10

About methyl 11-cyanoundecanoate

methyl 11-cyanoundecanoate (PubChem CID 10977153) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 11-cyanoundecanoate.

Molecular Properties

Compound Namemethyl 11-cyanoundecanoate
PubChem CID10977153
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 11-cyanoundecanoate
SMILESCOC(=O)CCCCCCCCCCC#N
InChIInChI=1S/C13H23NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-11H2,1H3
InChIKeyGKXUVTQXTRUSGH-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 11-cyanoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 11-cyanoundecanoate?
The IUPAC name of methyl 11-cyanoundecanoate (CID 10977153) is methyl 11-cyanoundecanoate.
What is the SMILES notation for methyl 11-cyanoundecanoate?
The canonical SMILES for methyl 11-cyanoundecanoate is COC(=O)CCCCCCCCCCC#N.
What is the InChIKey of methyl 11-cyanoundecanoate?
The InChIKey is GKXUVTQXTRUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-11H2,1H3.
What are the key properties of methyl 11-cyanoundecanoate?
methyl 11-cyanoundecanoate has a molecular weight of 225.33 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-cyanoundecanoate is sourced from PubChem (CID 10977153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).