diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate

C16H28O8 — CID 59861718

IUPACdiethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate
SMILESCCOCCOCCOC(C(=O)OCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-5-20-8-9-21-10-11-24-14(16(19)23-7-3)13(12(4)17)15(18)22-6-2/h13-14H,5-11H2,1-4H3
InChIKeyXUMZMKRVRIJEMR-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.76
Rot. Bonds14

About diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate

diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate (PubChem CID 59861718) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate
PubChem CID59861718
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namediethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate
SMILESCCOCCOCCOC(C(=O)OCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-5-20-8-9-21-10-11-24-14(16(19)23-7-3)13(12(4)17)15(18)22-6-2/h13-14H,5-11H2,1-4H3
InChIKeyXUMZMKRVRIJEMR-UHFFFAOYSA-N
XLogP0.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate?
The IUPAC name of diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate (CID 59861718) is diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate.
What is the SMILES notation for diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate?
The canonical SMILES for diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate is CCOCCOCCOC(C(=O)OCC)C(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate?
The InChIKey is XUMZMKRVRIJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-5-20-8-9-21-10-11-24-14(16(19)23-7-3)13(12(4)17)15(18)22-6-2/h13-14H,5-11H2,1-4H3.
What are the key properties of diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate?
diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate has a molecular weight of 348.39 g/mol, XLogP of 0.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-[2-(2-ethoxyethoxy)ethoxy]butanedioate is sourced from PubChem (CID 59861718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).