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

C19H25NO2 — CID 10614116

IUPACbenzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO2/c1-2-3-4-8-13-18-14-9-10-15-20(18)19(21)22-16-17-11-6-5-7-12-17/h5-8,11-14H,2-4,9-10,15-16H2,1H3/b13-8+
InChIKeyKUAHJVWUXPGGBW-MDWZMJQESA-N
MW299.41 g/mol
LogP5.05
Rot. Bonds6

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

benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10614116) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID10614116
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Namebenzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC/C=C/C1=CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO2/c1-2-3-4-8-13-18-14-9-10-15-20(18)19(21)22-16-17-11-6-5-7-12-17/h5-8,11-14H,2-4,9-10,15-16H2,1H3/b13-8+
InChIKeyKUAHJVWUXPGGBW-MDWZMJQESA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.05
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 benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10614116) is benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CCCC/C=C/C1=CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KUAHJVWUXPGGBW-MDWZMJQESA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-4-8-13-18-14-9-10-15-20(18)19(21)22-16-17-11-6-5-7-12-17/h5-8,11-14H,2-4,9-10,15-16H2,1H3/b13-8+.
What are the key properties of benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10614116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).