undecyl pyridine-4-carboxylate

C17H27NO2 — CID 531738

IUPACundecyl pyridine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-10-15-20-17(19)16-11-13-18-14-12-16/h11-14H,2-10,15H2,1H3
InChIKeyQFMONMYBWPXEHV-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.77
Rot. Bonds11

About undecyl pyridine-4-carboxylate

undecyl pyridine-4-carboxylate (PubChem CID 531738) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is undecyl pyridine-4-carboxylate.

Molecular Properties

Compound Nameundecyl pyridine-4-carboxylate
PubChem CID531738
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameundecyl pyridine-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-10-15-20-17(19)16-11-13-18-14-12-16/h11-14H,2-10,15H2,1H3
InChIKeyQFMONMYBWPXEHV-UHFFFAOYSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze undecyl pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

nonyl pyridine-4-carboxylate
CID 531737
pentyl pyridine-4-carboxylate
CID 531655
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl benzoate
CID 23235
heptyl pyridine-3-carboxylate
CID 531638
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of undecyl pyridine-4-carboxylate?
The IUPAC name of undecyl pyridine-4-carboxylate (CID 531738) is undecyl pyridine-4-carboxylate.
What is the SMILES notation for undecyl pyridine-4-carboxylate?
The canonical SMILES for undecyl pyridine-4-carboxylate is CCCCCCCCCCCOC(=O)c1ccncc1.
What is the InChIKey of undecyl pyridine-4-carboxylate?
The InChIKey is QFMONMYBWPXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-9-10-15-20-17(19)16-11-13-18-14-12-16/h11-14H,2-10,15H2,1H3.
What are the key properties of undecyl pyridine-4-carboxylate?
undecyl pyridine-4-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl pyridine-4-carboxylate is sourced from PubChem (CID 531738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).