2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde

C11H13NO3 — CID 174434804

IUPAC2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde
SMILESCCCCOc1cc(C(=O)C=O)ccn1
InChIInChI=1S/C11H13NO3/c1-2-3-6-15-11-7-9(4-5-12-11)10(14)8-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyWWJYSTDANLGVRP-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.64
Rot. Bonds6

About 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde

2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde (PubChem CID 174434804) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde
PubChem CID174434804
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde
SMILESCCCCOc1cc(C(=O)C=O)ccn1
InChIInChI=1S/C11H13NO3/c1-2-3-6-15-11-7-9(4-5-12-11)10(14)8-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyWWJYSTDANLGVRP-UHFFFAOYSA-N
XLogP1.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-nonoxypyridine-4-carboxamide
CID 24860246
2-(2-ethoxyethoxy)-N-methylpyridine-4-carboxamide
CID 143484449
2-butoxy-4-methoxypyridine
CID 151566668
2-butoxypyridine;carbonic acid
CID 159061563
hexyl 2-formylpyridine-4-carboxylate
CID 54083120
N-methoxy-2-(2-methoxyethoxy)-N-methylpyridine-4-carboxamide
CID 119100133
2-(2-methoxyethoxy)-N-pyrimidin-2-ylpyridine-4-carboxamide
CID 119100115
2-[2-[di(propan-2-yl)amino]ethoxy]pyridine-4-carboxylic acid
CID 115505427
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
2-ethoxy-N-[(4-propoxyphenyl)methyl]pyridine-4-carboxamide
CID 86967623
2-butoxy-6-chloropyridine-4-carbonyl chloride
CID 21275763
2-(2,2-dimethylpropoxy)pyridine-4-carboxylic acid
CID 91151516

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde (CID 174434804) is 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde is CCCCOc1cc(C(=O)C=O)ccn1.
What is the InChIKey of 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde?
The InChIKey is WWJYSTDANLGVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-3-6-15-11-7-9(4-5-12-11)10(14)8-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde?
2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde has a molecular weight of 207.23 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-4-pyridinyl)-2-oxoacetaldehyde is sourced from PubChem (CID 174434804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).