diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate

C15H22O8 — CID 20715524

IUPACdiethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate
SMILESCCOCC(=O)C(C(=O)CC(=O)OCC)C(=O)CC(=O)OCC
InChIInChI=1S/C15H22O8/c1-4-21-9-12(18)15(10(16)7-13(19)22-5-2)11(17)8-14(20)23-6-3/h15H,4-9H2,1-3H3
InChIKeyMLPBTTAJWUNQHA-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.25
Rot. Bonds12

About diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate

diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate (PubChem CID 20715524) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate.

Molecular Properties

Compound Namediethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate
PubChem CID20715524
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Namediethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate
SMILESCCOCC(=O)C(C(=O)CC(=O)OCC)C(=O)CC(=O)OCC
InChIInChI=1S/C15H22O8/c1-4-21-9-12(18)15(10(16)7-13(19)22-5-2)11(17)8-14(20)23-6-3/h15H,4-9H2,1-3H3
InChIKeyMLPBTTAJWUNQHA-UHFFFAOYSA-N
XLogP0.25
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate?
The IUPAC name of diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate (CID 20715524) is diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate.
What is the SMILES notation for diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate?
The canonical SMILES for diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate is CCOCC(=O)C(C(=O)CC(=O)OCC)C(=O)CC(=O)OCC.
What is the InChIKey of diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate?
The InChIKey is MLPBTTAJWUNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-4-21-9-12(18)15(10(16)7-13(19)22-5-2)11(17)8-14(20)23-6-3/h15H,4-9H2,1-3H3.
What are the key properties of diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate?
diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate has a molecular weight of 330.33 g/mol, XLogP of 0.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-ethoxyacetyl)-3,5-dioxoheptanedioate is sourced from PubChem (CID 20715524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).