ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate

C8H11F5O3 — CID 155658048

IUPACethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
SMILESCCOC(=O)C(C)(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O3/c1-3-16-5(14)6(2,15)4-7(9,10)8(11,12)13/h15H,3-4H2,1-2H3
InChIKeyISTIFVNLODMZKL-UHFFFAOYSA-N
MW250.16 g/mol
LogP1.89
Rot. Bonds4

About ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate

ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate (PubChem CID 155658048) has the molecular formula C8H11F5O3 and a molecular weight of 250.16 g/mol. Its IUPAC name is ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
PubChem CID155658048
Molecular FormulaC8H11F5O3
Molecular Weight250.16 g/mol
Exact Mass250.06
IUPAC Nameethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
SMILESCCOC(=O)C(C)(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O3/c1-3-16-5(14)6(2,15)4-7(9,10)8(11,12)13/h15H,3-4H2,1-2H3
InChIKeyISTIFVNLODMZKL-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The IUPAC name of ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate (CID 155658048) is ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate.
What is the SMILES notation for ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The canonical SMILES for ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate is CCOC(=O)C(C)(O)CC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The InChIKey is ISTIFVNLODMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O3/c1-3-16-5(14)6(2,15)4-7(9,10)8(11,12)13/h15H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate has a molecular weight of 250.16 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate is sourced from PubChem (CID 155658048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).