ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate

C9H13F3O4 — CID 57333192

IUPACethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate
SMILESCCOC(=O)C[C@@](O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-3-16-7(14)5-8(15,4-6(2)13)9(10,11)12/h15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyGYVOGHSOJUDSPH-QMMMGPOBSA-N
MW242.19 g/mol
LogP1.21
Rot. Bonds5

About ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate

ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate (PubChem CID 57333192) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate
PubChem CID57333192
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Nameethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate
SMILESCCOC(=O)C[C@@](O)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-3-16-7(14)5-8(15,4-6(2)13)9(10,11)12/h15H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyGYVOGHSOJUDSPH-QMMMGPOBSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate (CID 57333192) is ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate is CCOC(=O)C[C@@](O)(CC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate?
The InChIKey is GYVOGHSOJUDSPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-3-16-7(14)5-8(15,4-6(2)13)9(10,11)12/h15H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate?
ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate has a molecular weight of 242.19 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 57333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).