3-Methylbutyl pyridine-4-carboxylate

Name: 3-Methylbutyl pyridine-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₅NO₂ — CID 12509138

Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

IUPAC3-methylbutyl pyridine-4-carboxylate

SMILESCC(C)CCOC(=O)c1ccncc1

InChIInChI=1S/C11H15NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3

InChIKeyKGQUNQWWGBOOJX-UHFFFAOYSA-N

MW193.25 g/mol

LogP2.28

Rot. Bonds4

About 3-Methylbutyl pyridine-4-carboxylate

3-Methylbutyl pyridine-4-carboxylate (PubChem CID 12509138) has the molecular formula C₁₁H₁₅NO₂ and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-methylbutyl pyridine-4-carboxylate.

Molecular Properties

Compound Name	3-Methylbutyl pyridine-4-carboxylate
PubChem CID	12509138
Molecular Formula	C₁₁H₁₅NO₂
Molecular Weight	193.25 g/mol
Exact Mass	193.11
IUPAC Name	3-methylbutyl pyridine-4-carboxylate
SMILES	CC(C)CCOC(=O)c1ccncc1
InChI	InChI=1S/C11H15NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3
InChIKey	KGQUNQWWGBOOJX-UHFFFAOYSA-N
XLogP	2.28
TPSA	39.19 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.25
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-Methylbutyl pyridine-4-carboxylate?

The IUPAC name of 3-Methylbutyl pyridine-4-carboxylate (CID 12509138) is 3-methylbutyl pyridine-4-carboxylate.

What is the SMILES notation for 3-Methylbutyl pyridine-4-carboxylate?

The canonical SMILES for 3-Methylbutyl pyridine-4-carboxylate is CC(C)CCOC(=O)c1ccncc1.

What is the InChIKey of 3-Methylbutyl pyridine-4-carboxylate?

The InChIKey is KGQUNQWWGBOOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3.

What are the key properties of 3-Methylbutyl pyridine-4-carboxylate?

3-Methylbutyl pyridine-4-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Methylbutyl pyridine-4-carboxylate is sourced from PubChem (CID 12509138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 12509138 — identifiers, structure, computed properties (public domain)

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