methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate

C12H17NO2 — CID 15093726

IUPACmethyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate
SMILESC=CCCC1C=CC=C(C)N1C(=O)OC
InChIInChI=1S/C12H17NO2/c1-4-5-8-11-9-6-7-10(2)13(11)12(14)15-3/h4,6-7,9,11H,1,5,8H2,2-3H3
InChIKeyPGFJJPZYHRPMLM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate

methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate (PubChem CID 15093726) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate
PubChem CID15093726
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate
SMILESC=CCCC1C=CC=C(C)N1C(=O)OC
InChIInChI=1S/C12H17NO2/c1-4-5-8-11-9-6-7-10(2)13(11)12(14)15-3/h4,6-7,9,11H,1,5,8H2,2-3H3
InChIKeyPGFJJPZYHRPMLM-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate (CID 15093726) is methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate is C=CCCC1C=CC=C(C)N1C(=O)OC.
What is the InChIKey of methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate?
The InChIKey is PGFJJPZYHRPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-8-11-9-6-7-10(2)13(11)12(14)15-3/h4,6-7,9,11H,1,5,8H2,2-3H3.
What are the key properties of methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate?
methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).