methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate

C14H21NO2 — CID 135040865

IUPACmethyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate
SMILESCCCN1C=CC(C(=O)OC)=CC1C=C(C)C
InChIInChI=1S/C14H21NO2/c1-5-7-15-8-6-12(14(16)17-4)10-13(15)9-11(2)3/h6,8-10,13H,5,7H2,1-4H3
InChIKeyGPHHMEODHVGWNE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate

methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate (PubChem CID 135040865) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate
PubChem CID135040865
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate
SMILESCCCN1C=CC(C(=O)OC)=CC1C=C(C)C
InChIInChI=1S/C14H21NO2/c1-5-7-15-8-6-12(14(16)17-4)10-13(15)9-11(2)3/h6,8-10,13H,5,7H2,1-4H3
InChIKeyGPHHMEODHVGWNE-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate (CID 135040865) is methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate is CCCN1C=CC(C(=O)OC)=CC1C=C(C)C.
What is the InChIKey of methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate?
The InChIKey is GPHHMEODHVGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-7-15-8-6-12(14(16)17-4)10-13(15)9-11(2)3/h6,8-10,13H,5,7H2,1-4H3.
What are the key properties of methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate?
methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylprop-1-enyl)-1-propyl-2H-pyridine-4-carboxylate is sourced from PubChem (CID 135040865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).