[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate

C15H21F3O5 — CID 159032304

IUPAC[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1C2CC(OC(=O)O2)C1C(F)(F)F
InChIInChI=1S/C15H21F3O5/c1-4-5-14(2,3)12(19)21-7-8-9-6-10(23-13(20)22-9)11(8)15(16,17)18/h8-11H,4-7H2,1-3H3
InChIKeyQQMUIVKVLWPNIC-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.46
Rot. Bonds5

About [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate

[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate (PubChem CID 159032304) has the molecular formula C15H21F3O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
PubChem CID159032304
Molecular FormulaC15H21F3O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1C2CC(OC(=O)O2)C1C(F)(F)F
InChIInChI=1S/C15H21F3O5/c1-4-5-14(2,3)12(19)21-7-8-9-6-10(23-13(20)22-9)11(8)15(16,17)18/h8-11H,4-7H2,1-3H3
InChIKeyQQMUIVKVLWPNIC-UHFFFAOYSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate?
The IUPAC name of [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate (CID 159032304) is [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate.
What is the SMILES notation for [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate?
The canonical SMILES for [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC1C2CC(OC(=O)O2)C1C(F)(F)F.
What is the InChIKey of [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate?
The InChIKey is QQMUIVKVLWPNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O5/c1-4-5-14(2,3)12(19)21-7-8-9-6-10(23-13(20)22-9)11(8)15(16,17)18/h8-11H,4-7H2,1-3H3.
What are the key properties of [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate?
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate has a molecular weight of 338.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate is sourced from PubChem (CID 159032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).