methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate

C12H17NO2 — CID 15093747

IUPACmethyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate
SMILESC=CCCC1C=CN(C(=O)OC)C(C)=C1
InChIInChI=1S/C12H17NO2/c1-4-5-6-11-7-8-13(10(2)9-11)12(14)15-3/h4,7-9,11H,1,5-6H2,2-3H3
InChIKeyUBISHYFQOGWKDD-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.07
Rot. Bonds3

About methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate

methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate (PubChem CID 15093747) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate
PubChem CID15093747
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate
SMILESC=CCCC1C=CN(C(=O)OC)C(C)=C1
InChIInChI=1S/C12H17NO2/c1-4-5-6-11-7-8-13(10(2)9-11)12(14)15-3/h4,7-9,11H,1,5-6H2,2-3H3
InChIKeyUBISHYFQOGWKDD-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate (CID 15093747) is methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate is C=CCCC1C=CN(C(=O)OC)C(C)=C1.
What is the InChIKey of methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate?
The InChIKey is UBISHYFQOGWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-6-11-7-8-13(10(2)9-11)12(14)15-3/h4,7-9,11H,1,5-6H2,2-3H3.
What are the key properties of methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate?
methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enyl-2-methyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 15093747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).