2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C9H10F6O5 — CID 174178872

IUPAC2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(=O)COCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O5/c1-5(16)4-19-2-3-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3
InChIKeyQTRULYHYSGZHBA-UHFFFAOYSA-N
MW312.16 g/mol
LogP0.99
Rot. Bonds6

About 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 174178872) has the molecular formula C9H10F6O5 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID174178872
Molecular FormulaC9H10F6O5
Molecular Weight312.16 g/mol
Exact Mass312.04
IUPAC Name2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCC(=O)COCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O5/c1-5(16)4-19-2-3-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3
InChIKeyQTRULYHYSGZHBA-UHFFFAOYSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
2-methylprop-2-enyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 164845167
2-(2-oxopropoxy)ethyl carbonochloridate
CID 165028645
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 175805082
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
1-[2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 158591321
4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]butan-2-one
CID 59109167
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 174178872) is 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CC(=O)COCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is QTRULYHYSGZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O5/c1-5(16)4-19-2-3-20-6(17)7(18,8(10,11)12)9(13,14)15/h18H,2-4H2,1H3.
What are the key properties of 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 312.16 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropoxy)ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 174178872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).