octyl pyridine-4-carboxylate

C14H21NO2 — CID 531658

IUPACoctyl pyridine-4-carboxylate
SMILESCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-6-7-12-17-14(16)13-8-10-15-11-9-13/h8-11H,2-7,12H2,1H3
InChIKeyGGLVNUJXRYCZHW-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.60
Rot. Bonds8

About octyl pyridine-4-carboxylate

octyl pyridine-4-carboxylate (PubChem CID 531658) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is octyl pyridine-4-carboxylate.

Molecular Properties

Compound Nameoctyl pyridine-4-carboxylate
PubChem CID531658
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameoctyl pyridine-4-carboxylate
SMILESCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-6-7-12-17-14(16)13-8-10-15-11-9-13/h8-11H,2-7,12H2,1H3
InChIKeyGGLVNUJXRYCZHW-UHFFFAOYSA-N
XLogP3.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 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

Isonicotinic Acid
CID 5922
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Ethyl isonicotinate
CID 15291
Diethyl 2,4-pyridinedicarboxylate
CID 170509
Methyl isonicotinate
CID 227085
Myristyl Nicotinate
CID 531641

Frequently Asked Questions

What is the IUPAC name of octyl pyridine-4-carboxylate?
The IUPAC name of octyl pyridine-4-carboxylate (CID 531658) is octyl pyridine-4-carboxylate.
What is the SMILES notation for octyl pyridine-4-carboxylate?
The canonical SMILES for octyl pyridine-4-carboxylate is CCCCCCCCOC(=O)c1ccncc1.
What is the InChIKey of octyl pyridine-4-carboxylate?
The InChIKey is GGLVNUJXRYCZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-12-17-14(16)13-8-10-15-11-9-13/h8-11H,2-7,12H2,1H3.
What are the key properties of octyl pyridine-4-carboxylate?
octyl pyridine-4-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl pyridine-4-carboxylate is sourced from PubChem (CID 531658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).