ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate

C13H19NO2 — CID 13448772

IUPACethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate
SMILESC=CCCC1C(C)=CC=CN1C(=O)OCC
InChIInChI=1S/C13H19NO2/c1-4-6-9-12-11(3)8-7-10-14(12)13(15)16-5-2/h4,7-8,10,12H,1,5-6,9H2,2-3H3
InChIKeyZEEGUCJALRBLFV-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate

ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate (PubChem CID 13448772) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate
PubChem CID13448772
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate
SMILESC=CCCC1C(C)=CC=CN1C(=O)OCC
InChIInChI=1S/C13H19NO2/c1-4-6-9-12-11(3)8-7-10-14(12)13(15)16-5-2/h4,7-8,10,12H,1,5-6,9H2,2-3H3
InChIKeyZEEGUCJALRBLFV-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate 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 ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate (CID 13448772) is ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate is C=CCCC1C(C)=CC=CN1C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate?
The InChIKey is ZEEGUCJALRBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-6-9-12-11(3)8-7-10-14(12)13(15)16-5-2/h4,7-8,10,12H,1,5-6,9H2,2-3H3.
What are the key properties of ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate?
ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enyl-3-methyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13448772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).