7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one

C11H13F3O3 — CID 11831832

IUPAC7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1=O)OCCO2
InChIInChI=1S/C11H13F3O3/c1-7-5-10(16-3-4-17-10)6-9(2,8(7)15)11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyOJQHHSVGLUOTBS-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.22
Rot. Bonds

About 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one

7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (PubChem CID 11831832) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.

Molecular Properties

Compound Name7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
PubChem CID11831832
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1=O)OCCO2
InChIInChI=1S/C11H13F3O3/c1-7-5-10(16-3-4-17-10)6-9(2,8(7)15)11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyOJQHHSVGLUOTBS-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The IUPAC name of 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one (CID 11831832) is 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one.
What is the SMILES notation for 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The canonical SMILES for 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is CC1=CC2(CC(C)(C(F)(F)F)C1=O)OCCO2.
What is the InChIKey of 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
The InChIKey is OJQHHSVGLUOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-7-5-10(16-3-4-17-10)6-9(2,8(7)15)11(12,13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one?
7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one has a molecular weight of 250.22 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-one is sourced from PubChem (CID 11831832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).