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

C13H21NO2 — CID 16655244

IUPACmethyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCN1C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+
InChIKeyVMRYTWSYUDFSLM-RMKNXTFCSA-N
MW223.32 g/mol
LogP3.48
Rot. Bonds4

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

methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 16655244) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID16655244
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCN1C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+
InChIKeyVMRYTWSYUDFSLM-RMKNXTFCSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 16655244) is methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CCCC/C=C/C1=CCCCN1C(=O)OC.
What is the InChIKey of methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VMRYTWSYUDFSLM-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-5-6-9-12-10-7-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+.
What are the key properties of methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 16655244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).