2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate

C13H21F3O4 — CID 58004967

IUPAC2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-5-9(3)11(18)20-12(4,6-2)7-10(17)19-8-13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyBMLWENHOZVGOJY-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate

2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate (PubChem CID 58004967) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
PubChem CID58004967
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-5-9(3)11(18)20-12(4,6-2)7-10(17)19-8-13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyBMLWENHOZVGOJY-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate (CID 58004967) is 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate is CCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The InChIKey is BMLWENHOZVGOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-5-9(3)11(18)20-12(4,6-2)7-10(17)19-8-13(14,15)16/h9H,5-8H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate is sourced from PubChem (CID 58004967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).