[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate

C14H23F3O5 — CID 147464456

IUPAC[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H23F3O5/c1-6-9(2)10(18)21-7-12(3,4)8-22-11(19)13(5,20)14(15,16)17/h9,20H,6-8H2,1-5H3
InChIKeyFAOCWPOZDBBNHN-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.46
Rot. Bonds7

About [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate

[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate (PubChem CID 147464456) has the molecular formula C14H23F3O5 and a molecular weight of 328.33 g/mol. Its IUPAC name is [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate
PubChem CID147464456
Molecular FormulaC14H23F3O5
Molecular Weight328.33 g/mol
Exact Mass328.15
IUPAC Name[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H23F3O5/c1-6-9(2)10(18)21-7-12(3,4)8-22-11(19)13(5,20)14(15,16)17/h9,20H,6-8H2,1-5H3
InChIKeyFAOCWPOZDBBNHN-UHFFFAOYSA-N
XLogP2.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
ethane;ethyl 2-methylbutanoate
CID 144747106
2,2-dimethylpentyl 2-methylbutanoate;ethane;toluene
CID 155718140
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
CID 59693473
2-[2,3,3,3-tetrafluoro-2-(fluoromethoxy)propanoyl]oxyethyl 2-methylbutanoate
CID 168734523

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate?
The IUPAC name of [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate (CID 147464456) is [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate.
What is the SMILES notation for [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate?
The canonical SMILES for [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate is CCC(C)C(=O)OCC(C)(C)COC(=O)C(C)(O)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate?
The InChIKey is FAOCWPOZDBBNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5/c1-6-9(2)10(18)21-7-12(3,4)8-22-11(19)13(5,20)14(15,16)17/h9,20H,6-8H2,1-5H3.
What are the key properties of [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate?
[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate has a molecular weight of 328.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate is sourced from PubChem (CID 147464456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).