2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate

C9H12F6O5 — CID 134879258

IUPAC2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate
SMILESCCC(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H12F6O5/c1-2-5(16)6(20-9(13,14)15)7(17)18-3-4-19-8(10,11)12/h5-6,16H,2-4H2,1H3
InChIKeyDETHKOMLSCNTLV-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.74
Rot. Bonds7

About 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate

2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate (PubChem CID 134879258) has the molecular formula C9H12F6O5 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate
PubChem CID134879258
Molecular FormulaC9H12F6O5
Molecular Weight314.18 g/mol
Exact Mass314.06
IUPAC Name2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate
SMILESCCC(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H12F6O5/c1-2-5(16)6(20-9(13,14)15)7(17)18-3-4-19-8(10,11)12/h5-6,16H,2-4H2,1H3
InChIKeyDETHKOMLSCNTLV-UHFFFAOYSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate (CID 134879258) is 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate is CCC(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate?
The InChIKey is DETHKOMLSCNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O5/c1-2-5(16)6(20-9(13,14)15)7(17)18-3-4-19-8(10,11)12/h5-6,16H,2-4H2,1H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate?
2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate has a molecular weight of 314.18 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate is sourced from PubChem (CID 134879258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).