3-methylbutyl pyridine-4-carboxylate

C11H15NO2 — CID 12509138

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 Name3-methylbutyl pyridine-4-carboxylate
PubChem CID12509138
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-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
XLogP2.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
pentyl pyridine-4-carboxylate
CID 531655
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
hydroxymethyl pyridine-4-carboxylate
CID 139367391
3-(methylamino)propyl pyridine-4-carboxylate
CID 154943114
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
2-[tris[1-(1-methoxyethoxy)ethoxy]silyl]ethyl pyridine-4-carboxylate
CID 68834692

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).