5-ethoxy-1-pyridin-4-ylpentane-1,3-dione

C12H15NO3 — CID 43139027

IUPAC5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccncc1
InChIInChI=1S/C12H15NO3/c1-2-16-8-5-11(14)9-12(15)10-3-6-13-7-4-10/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyLOXBBEGYYBEBEI-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.65
Rot. Bonds7

About 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione

5-ethoxy-1-pyridin-4-ylpentane-1,3-dione (PubChem CID 43139027) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione.

Molecular Properties

Compound Name5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
PubChem CID43139027
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccncc1
InChIInChI=1S/C12H15NO3/c1-2-16-8-5-11(14)9-12(15)10-3-6-13-7-4-10/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyLOXBBEGYYBEBEI-UHFFFAOYSA-N
XLogP1.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-pyridin-4-ylpropan-1-one
CID 114997236
5-ethoxy-1-(4-fluorophenyl)pentane-1,3-dione
CID 43138983
5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308565
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
CID 43321492
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 43321496
1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione
CID 43321488
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
propan-2-yl 3-oxo-3-pyridin-4-ylpropanoate
CID 22925238
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione?
The IUPAC name of 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione (CID 43139027) is 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione.
What is the SMILES notation for 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione?
The canonical SMILES for 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione is CCOCCC(=O)CC(=O)c1ccncc1.
What is the InChIKey of 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione?
The InChIKey is LOXBBEGYYBEBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-8-5-11(14)9-12(15)10-3-6-13-7-4-10/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione?
5-ethoxy-1-pyridin-4-ylpentane-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-pyridin-4-ylpentane-1,3-dione is sourced from PubChem (CID 43139027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).