diethyl 2-acetyl-3-oxohexanedioate

C12H18O6 — CID 121010870

IUPACdiethyl 2-acetyl-3-oxohexanedioate
SMILESCCOC(=O)CCC(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-17-10(15)7-6-9(14)11(8(3)13)12(16)18-5-2/h11H,4-7H2,1-3H3
InChIKeyYHTVOVDBDCNBGD-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.67
Rot. Bonds8

About diethyl 2-acetyl-3-oxohexanedioate

diethyl 2-acetyl-3-oxohexanedioate (PubChem CID 121010870) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 2-acetyl-3-oxohexanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-oxohexanedioate
PubChem CID121010870
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl 2-acetyl-3-oxohexanedioate
SMILESCCOC(=O)CCC(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-17-10(15)7-6-9(14)11(8(3)13)12(16)18-5-2/h11H,4-7H2,1-3H3
InChIKeyYHTVOVDBDCNBGD-UHFFFAOYSA-N
XLogP0.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.67
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-acetyloctanoate
CID 121790
Ethyl 2-acetylhexanoate
CID 95466
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-3-oxohexanedioate?
The IUPAC name of diethyl 2-acetyl-3-oxohexanedioate (CID 121010870) is diethyl 2-acetyl-3-oxohexanedioate.
What is the SMILES notation for diethyl 2-acetyl-3-oxohexanedioate?
The canonical SMILES for diethyl 2-acetyl-3-oxohexanedioate is CCOC(=O)CCC(=O)C(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-3-oxohexanedioate?
The InChIKey is YHTVOVDBDCNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-17-10(15)7-6-9(14)11(8(3)13)12(16)18-5-2/h11H,4-7H2,1-3H3.
What are the key properties of diethyl 2-acetyl-3-oxohexanedioate?
diethyl 2-acetyl-3-oxohexanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-oxohexanedioate is sourced from PubChem (CID 121010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).