[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate

C13H21F3O3 — CID 157355191

IUPAC[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1OC(C)(C(F)(F)F)CC1C
InChIInChI=1S/C13H21F3O3/c1-6-11(3,4)10(17)18-9-8(2)7-12(5,19-9)13(14,15)16/h8-9H,6-7H2,1-5H3
InChIKeyQCXOSTFMUAIJTP-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.67
Rot. Bonds3

About [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate

[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (PubChem CID 157355191) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
PubChem CID157355191
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1OC(C)(C(F)(F)F)CC1C
InChIInChI=1S/C13H21F3O3/c1-6-11(3,4)10(17)18-9-8(2)7-12(5,19-9)13(14,15)16/h8-9H,6-7H2,1-5H3
InChIKeyQCXOSTFMUAIJTP-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (CID 157355191) is [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1OC(C)(C(F)(F)F)CC1C.
What is the InChIKey of [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is QCXOSTFMUAIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-6-11(3,4)10(17)18-9-8(2)7-12(5,19-9)13(14,15)16/h8-9H,6-7H2,1-5H3.
What are the key properties of [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
[3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 282.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157355191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).