pyridin-3-ylmethyl octanoate

C14H21NO2 — CID 3648102

IUPACpyridin-3-ylmethyl octanoate
SMILESCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-6-9-14(16)17-12-13-8-7-10-15-11-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyKFPOCDRTBYFTBE-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.49
Rot. Bonds8

About pyridin-3-ylmethyl octanoate

pyridin-3-ylmethyl octanoate (PubChem CID 3648102) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is pyridin-3-ylmethyl octanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl octanoate
PubChem CID3648102
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namepyridin-3-ylmethyl octanoate
SMILESCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-6-9-14(16)17-12-13-8-7-10-15-11-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyKFPOCDRTBYFTBE-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.49
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-3-ylmethyl octanoate?
The IUPAC name of pyridin-3-ylmethyl octanoate (CID 3648102) is pyridin-3-ylmethyl octanoate.
What is the SMILES notation for pyridin-3-ylmethyl octanoate?
The canonical SMILES for pyridin-3-ylmethyl octanoate is CCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl octanoate?
The InChIKey is KFPOCDRTBYFTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-4-5-6-9-14(16)17-12-13-8-7-10-15-11-13/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of pyridin-3-ylmethyl octanoate?
pyridin-3-ylmethyl octanoate has a molecular weight of 235.33 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl octanoate is sourced from PubChem (CID 3648102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).