heptyl pyridine-4-carboxylate

C13H19NO2 — CID 531657

IUPACheptyl pyridine-4-carboxylate
SMILESCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-11-16-13(15)12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3
InChIKeyMRYKDPMXKZAQTR-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.21
Rot. Bonds7

About heptyl pyridine-4-carboxylate

heptyl pyridine-4-carboxylate (PubChem CID 531657) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is heptyl pyridine-4-carboxylate.

Molecular Properties

Compound Nameheptyl pyridine-4-carboxylate
PubChem CID531657
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameheptyl pyridine-4-carboxylate
SMILESCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-6-11-16-13(15)12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3
InChIKeyMRYKDPMXKZAQTR-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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Frequently Asked Questions

What is the IUPAC name of heptyl pyridine-4-carboxylate?
The IUPAC name of heptyl pyridine-4-carboxylate (CID 531657) is heptyl pyridine-4-carboxylate.
What is the SMILES notation for heptyl pyridine-4-carboxylate?
The canonical SMILES for heptyl pyridine-4-carboxylate is CCCCCCCOC(=O)c1ccncc1.
What is the InChIKey of heptyl pyridine-4-carboxylate?
The InChIKey is MRYKDPMXKZAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-6-11-16-13(15)12-7-9-14-10-8-12/h7-10H,2-6,11H2,1H3.
What are the key properties of heptyl pyridine-4-carboxylate?
heptyl pyridine-4-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-4-carboxylate is sourced from PubChem (CID 531657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).