[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate

C15H19F3O4 — CID 58676268

IUPAC[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-3-7(2)12(19)22-11-5-8-4-9(11)10-6-21-13(20)14(8,10)15(16,17)18/h7-11H,3-6H2,1-2H3
InChIKeyZYQBWBCTCNBFGY-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.71
Rot. Bonds3

About [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate

[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate (PubChem CID 58676268) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
PubChem CID58676268
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-3-7(2)12(19)22-11-5-8-4-9(11)10-6-21-13(20)14(8,10)15(16,17)18/h7-11H,3-6H2,1-2H3
InChIKeyZYQBWBCTCNBFGY-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The IUPAC name of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate (CID 58676268) is [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate.
What is the SMILES notation for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The canonical SMILES for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC2CC1C1COC(=O)C21C(F)(F)F.
What is the InChIKey of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The InChIKey is ZYQBWBCTCNBFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-3-7(2)12(19)22-11-5-8-4-9(11)10-6-21-13(20)14(8,10)15(16,17)18/h7-11H,3-6H2,1-2H3.
What are the key properties of [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
[3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate has a molecular weight of 320.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate is sourced from PubChem (CID 58676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).