heptyl pyridine-3-carboxylate

C13H19NO2 — CID 531638

IUPACheptyl pyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3
InChIKeyMBYWGKLWYUEAKO-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.21
Rot. Bonds7

About heptyl pyridine-3-carboxylate

heptyl pyridine-3-carboxylate (PubChem CID 531638) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is heptyl pyridine-3-carboxylate.

Molecular Properties

Compound Nameheptyl pyridine-3-carboxylate
PubChem CID531638
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameheptyl pyridine-3-carboxylate
SMILESCCCCCCCOC(=O)c1cccnc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3
InChIKeyMBYWGKLWYUEAKO-UHFFFAOYSA-N
XLogP3.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
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
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
hexyl benzoate
CID 23235
dodecanoyl pyridine-3-carboxylate
CID 23450156
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of heptyl pyridine-3-carboxylate?
The IUPAC name of heptyl pyridine-3-carboxylate (CID 531638) is heptyl pyridine-3-carboxylate.
What is the SMILES notation for heptyl pyridine-3-carboxylate?
The canonical SMILES for heptyl pyridine-3-carboxylate is CCCCCCCOC(=O)c1cccnc1.
What is the InChIKey of heptyl pyridine-3-carboxylate?
The InChIKey is MBYWGKLWYUEAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3.
What are the key properties of heptyl pyridine-3-carboxylate?
heptyl pyridine-3-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl pyridine-3-carboxylate is sourced from PubChem (CID 531638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).