5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde

C12H17NO2 — CID 54431615

IUPAC5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde
SMILESCCC1=C(CCCC=O)N(C=O)CC=C1
InChIInChI=1S/C12H17NO2/c1-2-11-6-5-8-13(10-15)12(11)7-3-4-9-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyWHWHJVDOSIIXGL-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.05
Rot. Bonds6

About 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde

5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde (PubChem CID 54431615) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde
PubChem CID54431615
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde
SMILESCCC1=C(CCCC=O)N(C=O)CC=C1
InChIInChI=1S/C12H17NO2/c1-2-11-6-5-8-13(10-15)12(11)7-3-4-9-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyWHWHJVDOSIIXGL-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde?
The IUPAC name of 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde (CID 54431615) is 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde is CCC1=C(CCCC=O)N(C=O)CC=C1.
What is the InChIKey of 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde?
The InChIKey is WHWHJVDOSIIXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-11-6-5-8-13(10-15)12(11)7-3-4-9-14/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde?
5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde has a molecular weight of 207.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(4-oxobutyl)-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 54431615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).