1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate

C6H7F3O4 — CID 58446029

IUPAC1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate
SMILESCOC(=O)CC(=O)OCC(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-12-4(10)2-5(11)13-3-6(7,8)9/h2-3H2,1H3
InChIKeyYHLCNBACKZQZON-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.65
Rot. Bonds3

About 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate

1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate (PubChem CID 58446029) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate
PubChem CID58446029
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate
SMILESCOC(=O)CC(=O)OCC(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-12-4(10)2-5(11)13-3-6(7,8)9/h2-3H2,1H3
InChIKeyYHLCNBACKZQZON-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.65
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-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate (CID 58446029) is 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate is COC(=O)CC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate?
The InChIKey is YHLCNBACKZQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-12-4(10)2-5(11)13-3-6(7,8)9/h2-3H2,1H3.
What are the key properties of 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate?
1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate has a molecular weight of 200.11 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2,2,2-trifluoroethyl) propanedioate is sourced from PubChem (CID 58446029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).