3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid

C12H15NO3 — CID 66692091

IUPAC3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
SMILESCCCCc1ccc(C(=O)CC(=O)O)nc1
InChIInChI=1S/C12H15NO3/c1-2-3-4-9-5-6-10(13-8-9)11(14)7-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyAIBRDNJSNNYBAX-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.08
Rot. Bonds6

About 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid

3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid (PubChem CID 66692091) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
PubChem CID66692091
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
SMILESCCCCc1ccc(C(=O)CC(=O)O)nc1
InChIInChI=1S/C12H15NO3/c1-2-3-4-9-5-6-10(13-8-9)11(14)7-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyAIBRDNJSNNYBAX-UHFFFAOYSA-N
XLogP2.08
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
CID 146682367
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
2-aminoethyl 5-butylpyridine-2-carboxylate
CID 54300012
(E)-4-[7-(5-butyl-2-pyridinyl)-7-oxoheptoxy]-4-oxobut-2-enoic acid
CID 175483643
5-pentyl-N'-phenylpyridine-2-carbohydrazide
CID 172618878
4-[(5-butylpyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 172619009
5-bromo-2-[(5-butylpyridine-2-carbonyl)amino]benzoic acid
CID 10068146
5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684737
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
N-(4-butylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642627

Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid (CID 66692091) is 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid is CCCCc1ccc(C(=O)CC(=O)O)nc1.
What is the InChIKey of 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid?
The InChIKey is AIBRDNJSNNYBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-4-9-5-6-10(13-8-9)11(14)7-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid?
3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 66692091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).