pyridin-2-ylmethyl heptanoate

C13H19NO2 — CID 4289263

IUPACpyridin-2-ylmethyl heptanoate
SMILESCCCCCCC(=O)OCc1ccccn1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h6-8,10H,2-5,9,11H2,1H3
InChIKeyCFUIQKBYPJYTJE-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.10
Rot. Bonds7

About pyridin-2-ylmethyl heptanoate

pyridin-2-ylmethyl heptanoate (PubChem CID 4289263) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is pyridin-2-ylmethyl heptanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl heptanoate
PubChem CID4289263
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepyridin-2-ylmethyl heptanoate
SMILESCCCCCCC(=O)OCc1ccccn1
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h6-8,10H,2-5,9,11H2,1H3
InChIKeyCFUIQKBYPJYTJE-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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 pyridin-2-ylmethyl heptanoate?
The IUPAC name of pyridin-2-ylmethyl heptanoate (CID 4289263) is pyridin-2-ylmethyl heptanoate.
What is the SMILES notation for pyridin-2-ylmethyl heptanoate?
The canonical SMILES for pyridin-2-ylmethyl heptanoate is CCCCCCC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl heptanoate?
The InChIKey is CFUIQKBYPJYTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-9-13(15)16-11-12-8-6-7-10-14-12/h6-8,10H,2-5,9,11H2,1H3.
What are the key properties of pyridin-2-ylmethyl heptanoate?
pyridin-2-ylmethyl heptanoate has a molecular weight of 221.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl heptanoate is sourced from PubChem (CID 4289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).