ethyl 2-acetyl-4-oxononanoate

C13H22O4 — CID 175253586

IUPACethyl 2-acetyl-4-oxononanoate
SMILESCCCCCC(=O)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-6-7-8-11(15)9-12(10(3)14)13(16)17-5-2/h12H,4-9H2,1-3H3
InChIKeyYTFCKIPPYPNWOI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.29
Rot. Bonds9

About ethyl 2-acetyl-4-oxononanoate

ethyl 2-acetyl-4-oxononanoate (PubChem CID 175253586) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-acetyl-4-oxononanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-oxononanoate
PubChem CID175253586
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-acetyl-4-oxononanoate
SMILESCCCCCC(=O)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-6-7-8-11(15)9-12(10(3)14)13(16)17-5-2/h12H,4-9H2,1-3H3
InChIKeyYTFCKIPPYPNWOI-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.29
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'}

Analyze ethyl 2-acetyl-4-oxononanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
ethyl 2-acetyltridecanoate
CID 539486
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
ethyl acetate;octan-3-one
CID 138620784
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600
ethyl 2-hexyl-3,5-dioxododecanoate
CID 71425449
ethyl 2-chloro-4-oxooctanoate
CID 87728397
3-pentyltridecane-2,5-dione
CID 54152418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-oxononanoate?
The IUPAC name of ethyl 2-acetyl-4-oxononanoate (CID 175253586) is ethyl 2-acetyl-4-oxononanoate.
What is the SMILES notation for ethyl 2-acetyl-4-oxononanoate?
The canonical SMILES for ethyl 2-acetyl-4-oxononanoate is CCCCCC(=O)CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-oxononanoate?
The InChIKey is YTFCKIPPYPNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-6-7-8-11(15)9-12(10(3)14)13(16)17-5-2/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-acetyl-4-oxononanoate?
ethyl 2-acetyl-4-oxononanoate has a molecular weight of 242.31 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-oxononanoate is sourced from PubChem (CID 175253586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).