1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate

C8H11FO6 — CID 129263932

IUPAC1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)CF
InChIInChI=1S/C8H11FO6/c1-2-13-6(10)3-7(11)14-5-15-8(12)4-9/h2-5H2,1H3
InChIKeyYXKJOZXDRXOFCC-UHFFFAOYSA-N
MW222.17 g/mol
LogP-0.05
Rot. Bonds6

About 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate

1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate (PubChem CID 129263932) has the molecular formula C8H11FO6 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate
PubChem CID129263932
Molecular FormulaC8H11FO6
Molecular Weight222.17 g/mol
Exact Mass222.05
IUPAC Name1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)CF
InChIInChI=1S/C8H11FO6/c1-2-13-6(10)3-7(11)14-5-15-8(12)4-9/h2-5H2,1H3
InChIKeyYXKJOZXDRXOFCC-UHFFFAOYSA-N
XLogP-0.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate (CID 129263932) is 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate is CCOC(=O)CC(=O)OCOC(=O)CF.
What is the InChIKey of 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate?
The InChIKey is YXKJOZXDRXOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO6/c1-2-13-6(10)3-7(11)14-5-15-8(12)4-9/h2-5H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate?
1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate has a molecular weight of 222.17 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate is sourced from PubChem (CID 129263932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).