[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate

C18H25F3O4 — CID 90864676

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O4/c1-5-16(4,7-9(2)3)14(22)24-12-10-6-11-13(12)25-15(23)17(11,8-10)18(19,20)21/h9-13H,5-8H2,1-4H3
InChIKeyVEQGVHFCPHENAW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.87
Rot. Bonds5

About [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate (PubChem CID 90864676) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate
PubChem CID90864676
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O4/c1-5-16(4,7-9(2)3)14(22)24-12-10-6-11-13(12)25-15(23)17(11,8-10)18(19,20)21/h9-13H,5-8H2,1-4H3
InChIKeyVEQGVHFCPHENAW-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate (CID 90864676) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is VEQGVHFCPHENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-5-16(4,7-9(2)3)14(22)24-12-10-6-11-13(12)25-15(23)17(11,8-10)18(19,20)21/h9-13H,5-8H2,1-4H3.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 362.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 90864676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).