2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid

C10H15F3O4 — CID 114533919

IUPAC2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3O4/c1-7-9(8(14)15,3-5-17-7)2-4-16-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyIQOATDHTSISZAU-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.84
Rot. Bonds5

About 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid (PubChem CID 114533919) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid
PubChem CID114533919
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3O4/c1-7-9(8(14)15,3-5-17-7)2-4-16-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyIQOATDHTSISZAU-UHFFFAOYSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid (CID 114533919) is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid is CC1OCCC1(CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid?
The InChIKey is IQOATDHTSISZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-7-9(8(14)15,3-5-17-7)2-4-16-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid?
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 114533919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).