ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate

C8H10F2O4 — CID 134965434

IUPACethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCOC1=O
InChIInChI=1S/C8H10F2O4/c1-2-13-6(11)8(5(9)10)3-4-14-7(8)12/h5H,2-4H2,1H3
InChIKeyVIBYYDANPMLNAI-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.75
Rot. Bonds3

About ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate

ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate (PubChem CID 134965434) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate
PubChem CID134965434
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Nameethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCOC1=O
InChIInChI=1S/C8H10F2O4/c1-2-13-6(11)8(5(9)10)3-4-14-7(8)12/h5H,2-4H2,1H3
InChIKeyVIBYYDANPMLNAI-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate (CID 134965434) is ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate is CCOC(=O)C1(C(F)F)CCOC1=O.
What is the InChIKey of ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate?
The InChIKey is VIBYYDANPMLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-13-6(11)8(5(9)10)3-4-14-7(8)12/h5H,2-4H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate?
ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate has a molecular weight of 208.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 134965434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).