diethyl 2-acetyloxybutanedioate

C10H16O6 — CID 71401904

IUPACdiethyl 2-acetyloxybutanedioate
SMILESCCOC(=O)CC(OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O6/c1-4-14-9(12)6-8(16-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeySRMBTWGTHRLBLX-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.43
Rot. Bonds6

About diethyl 2-acetyloxybutanedioate

diethyl 2-acetyloxybutanedioate (PubChem CID 71401904) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is diethyl 2-acetyloxybutanedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxybutanedioate
PubChem CID71401904
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namediethyl 2-acetyloxybutanedioate
SMILESCCOC(=O)CC(OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O6/c1-4-14-9(12)6-8(16-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeySRMBTWGTHRLBLX-UHFFFAOYSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxybutanedioate?
The IUPAC name of diethyl 2-acetyloxybutanedioate (CID 71401904) is diethyl 2-acetyloxybutanedioate.
What is the SMILES notation for diethyl 2-acetyloxybutanedioate?
The canonical SMILES for diethyl 2-acetyloxybutanedioate is CCOC(=O)CC(OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyloxybutanedioate?
The InChIKey is SRMBTWGTHRLBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-14-9(12)6-8(16-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-acetyloxybutanedioate?
diethyl 2-acetyloxybutanedioate has a molecular weight of 232.23 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyloxybutanedioate is sourced from PubChem (CID 71401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).