methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate

C9H13F3O4 — CID 84801586

IUPACmethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCOCC1O
InChIInChI=1S/C9H13F3O4/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3
InChIKeyRPHXDDNWGZFOCD-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate

methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate (PubChem CID 84801586) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
PubChem CID84801586
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCOCC1O
InChIInChI=1S/C9H13F3O4/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3
InChIKeyRPHXDDNWGZFOCD-UHFFFAOYSA-N
XLogP0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate (CID 84801586) is methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate is COC(=O)C1(CC(F)(F)F)CCOCC1O.
What is the InChIKey of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
The InChIKey is RPHXDDNWGZFOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate?
methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate has a molecular weight of 242.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate is sourced from PubChem (CID 84801586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).