diethyl 3-acetyl-4-oxoheptanedioate

C13H20O6 — CID 568080

IUPACdiethyl 3-acetyl-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)C(CC(=O)OCC)C(C)=O
InChIInChI=1S/C13H20O6/c1-4-18-12(16)7-6-11(15)10(9(3)14)8-13(17)19-5-2/h10H,4-8H2,1-3H3
InChIKeyHLNYHTZVYKVAGV-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.06
Rot. Bonds9

About diethyl 3-acetyl-4-oxoheptanedioate

diethyl 3-acetyl-4-oxoheptanedioate (PubChem CID 568080) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 3-acetyl-4-oxoheptanedioate.

Molecular Properties

Compound Namediethyl 3-acetyl-4-oxoheptanedioate
PubChem CID568080
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl 3-acetyl-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)C(CC(=O)OCC)C(C)=O
InChIInChI=1S/C13H20O6/c1-4-18-12(16)7-6-11(15)10(9(3)14)8-13(17)19-5-2/h10H,4-8H2,1-3H3
InChIKeyHLNYHTZVYKVAGV-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
CID 219637
Diethyl 4-oxoheptanedioate
CID 80592
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
Ethyl 2-oxo-2-(2-oxocyclopentyl)acetate
CID 252487
Ethyl 4-methylheptanoate
CID 10773534
Ethyl 5-methyl-4-oxohexanoate
CID 12892835
Ethyl 2-oxocyclohexylacetate
CID 91229
Ethyl 2-(2-oxocyclopentyl)acetate
CID 2723663
Ethyl 3-oxocycloheptane-1-carboxylate
CID 11344405
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Ethyl 2-acetyl-3-oxohexanoate
CID 44670

Frequently Asked Questions

What is the IUPAC name of diethyl 3-acetyl-4-oxoheptanedioate?
The IUPAC name of diethyl 3-acetyl-4-oxoheptanedioate (CID 568080) is diethyl 3-acetyl-4-oxoheptanedioate.
What is the SMILES notation for diethyl 3-acetyl-4-oxoheptanedioate?
The canonical SMILES for diethyl 3-acetyl-4-oxoheptanedioate is CCOC(=O)CCC(=O)C(CC(=O)OCC)C(C)=O.
What is the InChIKey of diethyl 3-acetyl-4-oxoheptanedioate?
The InChIKey is HLNYHTZVYKVAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-18-12(16)7-6-11(15)10(9(3)14)8-13(17)19-5-2/h10H,4-8H2,1-3H3.
What are the key properties of diethyl 3-acetyl-4-oxoheptanedioate?
diethyl 3-acetyl-4-oxoheptanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyl-4-oxoheptanedioate is sourced from PubChem (CID 568080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).