ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate

C9H15F3O3 — CID 88933956

IUPACethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h6,14H,4-5H2,1-3H3
InChIKeyOUGSSAWTQCAUKE-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate

ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate (PubChem CID 88933956) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
PubChem CID88933956
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Nameethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h6,14H,4-5H2,1-3H3
InChIKeyOUGSSAWTQCAUKE-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate (CID 88933956) is ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate is CCOC(=O)C(O)(CC(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The InChIKey is OUGSSAWTQCAUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h6,14H,4-5H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate has a molecular weight of 228.21 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 2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 88933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).