[(E)-hexadec-9-enyl] pyridine-3-carboxylate

C22H35NO2 — CID 91712082

IUPAC[(E)-hexadec-9-enyl] pyridine-3-carboxylate
SMILESCCCCCC/C=C/CCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h7-8,16-18,20H,2-6,9-15,19H2,1H3/b8-7+
InChIKeyUUFYNUWFSFOCEV-BQYQJAHWSA-N
MW345.53 g/mol
LogP6.50
Rot. Bonds15

About [(E)-hexadec-9-enyl] pyridine-3-carboxylate

[(E)-hexadec-9-enyl] pyridine-3-carboxylate (PubChem CID 91712082) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is [(E)-hexadec-9-enyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-hexadec-9-enyl] pyridine-3-carboxylate
PubChem CID91712082
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name[(E)-hexadec-9-enyl] pyridine-3-carboxylate
SMILESCCCCCC/C=C/CCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h7-8,16-18,20H,2-6,9-15,19H2,1H3/b8-7+
InChIKeyUUFYNUWFSFOCEV-BQYQJAHWSA-N
XLogP6.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.50
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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Related Compounds

heptyl pyridine-3-carboxylate
CID 531638
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
CID 70293088
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583

Frequently Asked Questions

What is the IUPAC name of [(E)-hexadec-9-enyl] pyridine-3-carboxylate?
The IUPAC name of [(E)-hexadec-9-enyl] pyridine-3-carboxylate (CID 91712082) is [(E)-hexadec-9-enyl] pyridine-3-carboxylate.
What is the SMILES notation for [(E)-hexadec-9-enyl] pyridine-3-carboxylate?
The canonical SMILES for [(E)-hexadec-9-enyl] pyridine-3-carboxylate is CCCCCC/C=C/CCCCCCCCOC(=O)c1cccnc1.
What is the InChIKey of [(E)-hexadec-9-enyl] pyridine-3-carboxylate?
The InChIKey is UUFYNUWFSFOCEV-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h7-8,16-18,20H,2-6,9-15,19H2,1H3/b8-7+.
What are the key properties of [(E)-hexadec-9-enyl] pyridine-3-carboxylate?
[(E)-hexadec-9-enyl] pyridine-3-carboxylate has a molecular weight of 345.53 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexadec-9-enyl] pyridine-3-carboxylate is sourced from PubChem (CID 91712082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).