ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate

C11H18F4O5 — CID 14690897

IUPACethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(OOC(C)(C)C)C(F)(F)C(F)F
InChIInChI=1S/C11H18F4O5/c1-5-18-7(16)6-10(17,11(14,15)8(12)13)20-19-9(2,3)4/h8,17H,5-6H2,1-4H3
InChIKeyKJPBHJCJJMJRIB-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.28
Rot. Bonds7

About ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate

ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate (PubChem CID 14690897) has the molecular formula C11H18F4O5 and a molecular weight of 306.25 g/mol. Its IUPAC name is ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate
PubChem CID14690897
Molecular FormulaC11H18F4O5
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Nameethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(OOC(C)(C)C)C(F)(F)C(F)F
InChIInChI=1S/C11H18F4O5/c1-5-18-7(16)6-10(17,11(14,15)8(12)13)20-19-9(2,3)4/h8,17H,5-6H2,1-4H3
InChIKeyKJPBHJCJJMJRIB-UHFFFAOYSA-N
XLogP2.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethyl (4,4,5,5-tetrafluoro-3-oxy-3-t-butyl-peroxy)pentanoate
CID 129771933
Ethyl 3-ethyl-2-fluoro-3-hydroxypentanoate
CID 11116872
3-(2,2-Dimethylbutanoyloxy)-2,2-difluoropentanoic acid
CID 57540355
2,2,3,3,3-Pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004996
2,2,3,3,3-Pentafluoropropyl 3-ethyl-3-(2-methylbutanoyloxy)pentanoate
CID 58005017
t-Butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
2,2,2-Trifluoroethyl 3-ethyl-3-hydroxypentanoate
CID 58559960
3-(2,2-Dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
CID 59611871
Methyl 2,2-difluoro-3-(2,2-difluoro-3-hydroxy-4-methylpentanoyloxy)-4-methylpentanoate
CID 86710490
2,2,3,3,3-Pentafluoropropyl 3-ethyl-3-hydroxypentanoate
CID 87166735
[2,2-Difluoro-1-oxo-1-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxypentan-3-yl] 2,2-dimethylbutanoate
CID 88573440
Methyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
CID 90379750

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate?
The IUPAC name of ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate (CID 14690897) is ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate is CCOC(=O)CC(O)(OOC(C)(C)C)C(F)(F)C(F)F.
What is the InChIKey of ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate?
The InChIKey is KJPBHJCJJMJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O5/c1-5-18-7(16)6-10(17,11(14,15)8(12)13)20-19-9(2,3)4/h8,17H,5-6H2,1-4H3.
What are the key properties of ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate?
ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate has a molecular weight of 306.25 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate is sourced from PubChem (CID 14690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).