6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine

C18H31N — CID 172567496

IUPAC6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine
SMILESCC/C=C(\CC)C1=CCCN=C1CCCCCCC
InChIInChI=1S/C18H31N/c1-4-7-8-9-10-14-18-17(13-11-15-19-18)16(6-3)12-5-2/h12-13H,4-11,14-15H2,1-3H3/b16-12+
InChIKeyLKZVWLZUXKQTNR-FOWTUZBSSA-N
MW261.45 g/mol
LogP5.86
Rot. Bonds9

About 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine

6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine (PubChem CID 172567496) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine
PubChem CID172567496
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine
SMILESCC/C=C(\CC)C1=CCCN=C1CCCCCCC
InChIInChI=1S/C18H31N/c1-4-7-8-9-10-14-18-17(13-11-15-19-18)16(6-3)12-5-2/h12-13H,4-11,14-15H2,1-3H3/b16-12+
InChIKeyLKZVWLZUXKQTNR-FOWTUZBSSA-N
XLogP5.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine?
The IUPAC name of 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine (CID 172567496) is 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine.
What is the SMILES notation for 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine?
The canonical SMILES for 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine is CC/C=C(\CC)C1=CCCN=C1CCCCCCC.
What is the InChIKey of 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine?
The InChIKey is LKZVWLZUXKQTNR-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H31N/c1-4-7-8-9-10-14-18-17(13-11-15-19-18)16(6-3)12-5-2/h12-13H,4-11,14-15H2,1-3H3/b16-12+.
What are the key properties of 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine?
6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine has a molecular weight of 261.45 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-5-[(E)-hex-3-en-3-yl]-2,3-dihydropyridine is sourced from PubChem (CID 172567496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).