methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C14H21NO3 — CID 102578458

IUPACmethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(/OCC)C1=CCCC(C)N1C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-8-13(18-6-2)12-10-7-9-11(3)15(12)14(16)17-4/h5,8,10-11H,1,6-7,9H2,2-4H3/b13-8+
InChIKeyXWOMDXWKYVPATH-MDWZMJQESA-N
MW251.33 g/mol
LogP3.23
Rot. Bonds4

About methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102578458) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102578458
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(/OCC)C1=CCCC(C)N1C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-8-13(18-6-2)12-10-7-9-11(3)15(12)14(16)17-4/h5,8,10-11H,1,6-7,9H2,2-4H3/b13-8+
InChIKeyXWOMDXWKYVPATH-MDWZMJQESA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578462
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167
tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169113428
7-(1-Ethoxyethenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
CID 101907917

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102578458) is methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is C=C/C=C(/OCC)C1=CCCC(C)N1C(=O)OC.
What is the InChIKey of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XWOMDXWKYVPATH-MDWZMJQESA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-8-13(18-6-2)12-10-7-9-11(3)15(12)14(16)17-4/h5,8,10-11H,1,6-7,9H2,2-4H3/b13-8+.
What are the key properties of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102578458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).