1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate

C9H13FO4 — CID 152820687

IUPAC1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate
SMILESC=C(F)CCCOC(=O)C(=O)OCC
InChIInChI=1S/C9H13FO4/c1-3-13-8(11)9(12)14-6-4-5-7(2)10/h2-6H2,1H3
InChIKeySTODCFJCSLOPBH-UHFFFAOYSA-N
MW204.20 g/mol
LogP1.36
Rot. Bonds5

About 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate

1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate (PubChem CID 152820687) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate
PubChem CID152820687
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Name1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate
SMILESC=C(F)CCCOC(=O)C(=O)OCC
InChIInChI=1S/C9H13FO4/c1-3-13-8(11)9(12)14-6-4-5-7(2)10/h2-6H2,1H3
InChIKeySTODCFJCSLOPBH-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluoropent-4-enyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate (CID 152820687) is 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate is C=C(F)CCCOC(=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate?
The InChIKey is STODCFJCSLOPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO4/c1-3-13-8(11)9(12)14-6-4-5-7(2)10/h2-6H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate?
1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate has a molecular weight of 204.20 g/mol, XLogP of 1.36, 5 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-(4-fluoropent-4-enyl) oxalate is sourced from PubChem (CID 152820687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).