methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate

C13H19NO3 — CID 21348538

IUPACmethyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESC/C=C/CCCC1CC(=O)C=CN1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-5-6-7-11-10-12(15)8-9-14(11)13(16)17-2/h3-4,8-9,11H,5-7,10H2,1-2H3/b4-3+
InChIKeyZKMMTFLOIXIUEQ-ONEGZZNKSA-N
MW237.30 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate

methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 21348538) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID21348538
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESC/C=C/CCCC1CC(=O)C=CN1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-4-5-6-7-11-10-12(15)8-9-14(11)13(16)17-2/h3-4,8-9,11H,5-7,10H2,1-2H3/b4-3+
InChIKeyZKMMTFLOIXIUEQ-ONEGZZNKSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 21348538) is methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate is C/C=C/CCCC1CC(=O)C=CN1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is ZKMMTFLOIXIUEQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-5-6-7-11-10-12(15)8-9-14(11)13(16)17-2/h3-4,8-9,11H,5-7,10H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate?
methyl 2-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 237.30 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-[(E)-hex-4-enyl]-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 21348538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).