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

C10H14F6O5 — CID 134879259

IUPAC2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
SMILESCCC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C10H14F6O5/c1-3-8(2,18)6(21-10(14,15)16)7(17)19-4-5-20-9(11,12)13/h6,18H,3-5H2,1-2H3
InChIKeyXCTIJSAWQSXNKN-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.13
Rot. Bonds7

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

2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate (PubChem CID 134879259) has the molecular formula C10H14F6O5 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
PubChem CID134879259
Molecular FormulaC10H14F6O5
Molecular Weight328.21 g/mol
Exact Mass328.07
IUPAC Name2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
SMILESCCC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C10H14F6O5/c1-3-8(2,18)6(21-10(14,15)16)7(17)19-4-5-20-9(11,12)13/h6,18H,3-5H2,1-2H3
InChIKeyXCTIJSAWQSXNKN-UHFFFAOYSA-N
XLogP2.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.13
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-3-methyl-2-(trifluoromethoxy)pentanoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate (CID 134879259) is 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate is CCC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate?
The InChIKey is XCTIJSAWQSXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O5/c1-3-8(2,18)6(21-10(14,15)16)7(17)19-4-5-20-9(11,12)13/h6,18H,3-5H2,1-2H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate?
2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate has a molecular weight of 328.21 g/mol, XLogP of 2.13, 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-3-methyl-2-(trifluoromethoxy)pentanoate is sourced from PubChem (CID 134879259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).