1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate

C9H13F3O5 — CID 139675896

IUPAC1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
SMILESCC(C)OC(=O)C(O)CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-5(2)17-8(15)6(13)3-7(14)16-4-9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyHDXCQVLAZLHMBB-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.79
Rot. Bonds5

About 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate

1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate (PubChem CID 139675896) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
PubChem CID139675896
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
SMILESCC(C)OC(=O)C(O)CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-5(2)17-8(15)6(13)3-7(14)16-4-9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyHDXCQVLAZLHMBB-UHFFFAOYSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
2,2,2-trifluoroethyl 3-azidobutanoate
CID 102294177
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103
bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate
CID 88550119

Frequently Asked Questions

What is the IUPAC name of 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate?
The IUPAC name of 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate (CID 139675896) is 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate.
What is the SMILES notation for 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate?
The canonical SMILES for 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate is CC(C)OC(=O)C(O)CC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate?
The InChIKey is HDXCQVLAZLHMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-5(2)17-8(15)6(13)3-7(14)16-4-9(10,11)12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate?
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate has a molecular weight of 258.19 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate is sourced from PubChem (CID 139675896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).