ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate

C8H13F3O3 — CID 89221620

IUPACethyl 5-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CCCO)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-14-7(13)6(4-3-5-12)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyXHORYTMJYUHSST-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.50
Rot. Bonds5

About ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate

ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate (PubChem CID 89221620) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-(trifluoromethyl)pentanoate
PubChem CID89221620
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nameethyl 5-hydroxy-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CCCO)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-14-7(13)6(4-3-5-12)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyXHORYTMJYUHSST-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
5-Acetoxy-4-methylpentanoic acid
CID 254284
2,2-Difluoro-2-(oxan-4-yl)acetic acid
CID 57429867
Tert-butyl 4,4-difluoro-5-hydroxypentanoate
CID 134481316
Rac-(1r,3r)-3-(ethoxycarbonyl)-1-fluorocyclobutane-1-carboxylic acid
CID 137944919
Rac-ethyl (1r,3r)-3-fluoro-3-(hydroxymethyl)cyclobutane-1-carboxylate
CID 137946055
ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate
CID 135005551
Ethyl 2,2-difluoro-5-hydroxypentanoate
CID 14359688
Ethyl 4,4-difluoro-5-hydroxypentanoate
CID 20455498
4,4-Difluoro-5-hydroxy-n-pentanoic Acid Methyl Ester
CID 53965956
5-(2,4-Dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid
CID 87414409
5-Butan-2-yloxy-5-oxo-3-(trifluoromethyl)pentanoic acid
CID 88342783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate (CID 89221620) is ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate is CCOC(=O)C(CCCO)C(F)(F)F.
What is the InChIKey of ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate?
The InChIKey is XHORYTMJYUHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-2-14-7(13)6(4-3-5-12)8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate?
ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate has a molecular weight of 214.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 89221620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).