ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate

C12H14O7 — CID 58112588

IUPACethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)OC(=O)C(=O)C1C(C)=O
InChIInChI=1S/C12H14O7/c1-4-18-11(17)12(5-6(2)13)8(7(3)14)9(15)10(16)19-12/h8H,4-5H2,1-3H3
InChIKeyWDBOLWVNIWQCIL-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.40
Rot. Bonds5

About ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate

ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate (PubChem CID 58112588) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate
PubChem CID58112588
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Nameethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)OC(=O)C(=O)C1C(C)=O
InChIInChI=1S/C12H14O7/c1-4-18-11(17)12(5-6(2)13)8(7(3)14)9(15)10(16)19-12/h8H,4-5H2,1-3H3
InChIKeyWDBOLWVNIWQCIL-UHFFFAOYSA-N
XLogP-0.40
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate?
The IUPAC name of ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate (CID 58112588) is ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate is CCOC(=O)C1(CC(C)=O)OC(=O)C(=O)C1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate?
The InChIKey is WDBOLWVNIWQCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-4-18-11(17)12(5-6(2)13)8(7(3)14)9(15)10(16)19-12/h8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate?
ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate has a molecular weight of 270.24 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4,5-dioxo-2-(2-oxopropyl)oxolane-2-carboxylate is sourced from PubChem (CID 58112588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).