hexyl pyridine-4-carboxylate

C12H17NO2 — CID 531656

IUPAChexyl pyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyMKYNICZKXITARB-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.82
Rot. Bonds6

About hexyl pyridine-4-carboxylate

hexyl pyridine-4-carboxylate (PubChem CID 531656) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is hexyl pyridine-4-carboxylate.

Molecular Properties

Compound Namehexyl pyridine-4-carboxylate
PubChem CID531656
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namehexyl pyridine-4-carboxylate
SMILESCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyMKYNICZKXITARB-UHFFFAOYSA-N
XLogP2.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 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

Methyl Nicotinate
CID 7151
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
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661

Frequently Asked Questions

What is the IUPAC name of hexyl pyridine-4-carboxylate?
The IUPAC name of hexyl pyridine-4-carboxylate (CID 531656) is hexyl pyridine-4-carboxylate.
What is the SMILES notation for hexyl pyridine-4-carboxylate?
The canonical SMILES for hexyl pyridine-4-carboxylate is CCCCCCOC(=O)c1ccncc1.
What is the InChIKey of hexyl pyridine-4-carboxylate?
The InChIKey is MKYNICZKXITARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3.
What are the key properties of hexyl pyridine-4-carboxylate?
hexyl pyridine-4-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl pyridine-4-carboxylate is sourced from PubChem (CID 531656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).