ethyl 3-acetyl-2,5-dioxohexanoate

C10H14O5 — CID 105467441

IUPACethyl 3-acetyl-2,5-dioxohexanoate
SMILESCCOC(=O)C(=O)C(CC(C)=O)C(C)=O
InChIInChI=1S/C10H14O5/c1-4-15-10(14)9(13)8(7(3)12)5-6(2)11/h8H,4-5H2,1-3H3
InChIKeyITQDYDGYZMUJRE-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.30
Rot. Bonds6

About ethyl 3-acetyl-2,5-dioxohexanoate

ethyl 3-acetyl-2,5-dioxohexanoate (PubChem CID 105467441) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 3-acetyl-2,5-dioxohexanoate.

Molecular Properties

Compound Nameethyl 3-acetyl-2,5-dioxohexanoate
PubChem CID105467441
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 3-acetyl-2,5-dioxohexanoate
SMILESCCOC(=O)C(=O)C(CC(C)=O)C(C)=O
InChIInChI=1S/C10H14O5/c1-4-15-10(14)9(13)8(7(3)12)5-6(2)11/h8H,4-5H2,1-3H3
InChIKeyITQDYDGYZMUJRE-UHFFFAOYSA-N
XLogP0.30
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetylhexane-2,5-dione;titanium
CID 87654049
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2,5-dioxohexanoate?
The IUPAC name of ethyl 3-acetyl-2,5-dioxohexanoate (CID 105467441) is ethyl 3-acetyl-2,5-dioxohexanoate.
What is the SMILES notation for ethyl 3-acetyl-2,5-dioxohexanoate?
The canonical SMILES for ethyl 3-acetyl-2,5-dioxohexanoate is CCOC(=O)C(=O)C(CC(C)=O)C(C)=O.
What is the InChIKey of ethyl 3-acetyl-2,5-dioxohexanoate?
The InChIKey is ITQDYDGYZMUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-15-10(14)9(13)8(7(3)12)5-6(2)11/h8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-acetyl-2,5-dioxohexanoate?
ethyl 3-acetyl-2,5-dioxohexanoate has a molecular weight of 214.22 g/mol, XLogP of 0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2,5-dioxohexanoate is sourced from PubChem (CID 105467441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).