1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate

C8H11FO4 — CID 155053265

IUPAC1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate
SMILESC=C(F)CCOC(=O)C(=O)OCC
InChIInChI=1S/C8H11FO4/c1-3-12-7(10)8(11)13-5-4-6(2)9/h2-5H2,1H3
InChIKeyONFYUNKJECFOGM-UHFFFAOYSA-N
MW190.17 g/mol
LogP0.97
Rot. Bonds4

About 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate

1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate (PubChem CID 155053265) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate
PubChem CID155053265
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate
SMILESC=C(F)CCOC(=O)C(=O)OCC
InChIInChI=1S/C8H11FO4/c1-3-12-7(10)8(11)13-5-4-6(2)9/h2-5H2,1H3
InChIKeyONFYUNKJECFOGM-UHFFFAOYSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate (CID 155053265) is 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate is C=C(F)CCOC(=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate?
The InChIKey is ONFYUNKJECFOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO4/c1-3-12-7(10)8(11)13-5-4-6(2)9/h2-5H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate?
1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate has a molecular weight of 190.17 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(3-fluorobut-3-enyl) oxalate is sourced from PubChem (CID 155053265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).