tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate

C10H15F5O3 — CID 162347615

IUPACtert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
SMILESCC(C)(C)OC(=O)C(C)(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O3/c1-7(2,3)18-6(16)8(4,17)5-9(11,12)10(13,14)15/h17H,5H2,1-4H3
InChIKeyPXCBNFFGRVITTK-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate

tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate (PubChem CID 162347615) has the molecular formula C10H15F5O3 and a molecular weight of 278.22 g/mol. Its IUPAC name is tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
PubChem CID162347615
Molecular FormulaC10H15F5O3
Molecular Weight278.22 g/mol
Exact Mass278.09
IUPAC Nametert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
SMILESCC(C)(C)OC(=O)C(C)(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O3/c1-7(2,3)18-6(16)8(4,17)5-9(11,12)10(13,14)15/h17H,5H2,1-4H3
InChIKeyPXCBNFFGRVITTK-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
CID 155658145
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
tert-butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
tert-butyl 2-(difluoromethyl)-4,4,4-trifluoro-2-(hydroxymethyl)butanoate
CID 134589080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The IUPAC name of tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate (CID 162347615) is tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate.
What is the SMILES notation for tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The canonical SMILES for tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate is CC(C)(C)OC(=O)C(C)(O)CC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
The InChIKey is PXCBNFFGRVITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O3/c1-7(2,3)18-6(16)8(4,17)5-9(11,12)10(13,14)15/h17H,5H2,1-4H3.
What are the key properties of tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate?
tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate has a molecular weight of 278.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate is sourced from PubChem (CID 162347615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).