1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate

C7H9F3O4 — CID 23264400

IUPAC1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-3-14-6(12)4(5(11)13-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyZGEOYNKXFJTRQU-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.90
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate

1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate (PubChem CID 23264400) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate
PubChem CID23264400
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-3-14-6(12)4(5(11)13-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyZGEOYNKXFJTRQU-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.90
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 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate (CID 23264400) is 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate is CCOC(=O)C(C(=O)OC)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate?
The InChIKey is ZGEOYNKXFJTRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-3-14-6(12)4(5(11)13-2)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate?
1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate has a molecular weight of 214.14 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 23264400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).