3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one

C11H13F3O2 — CID 15312548

IUPAC3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=C(C(F)(F)F)OCC12CCCCC2
InChIInChI=1S/C11H13F3O2/c12-11(13,14)9-6-8(15)10(7-16-9)4-2-1-3-5-10/h6H,1-5,7H2
InChIKeyATMMXVMHHDLBKU-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.98
Rot. Bonds

About 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one

3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one (PubChem CID 15312548) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one
PubChem CID15312548
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=C(C(F)(F)F)OCC12CCCCC2
InChIInChI=1S/C11H13F3O2/c12-11(13,14)9-6-8(15)10(7-16-9)4-2-1-3-5-10/h6H,1-5,7H2
InChIKeyATMMXVMHHDLBKU-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-Dimethyl-2-trifluoromethyl-7,8-dihydro-6h-chromene-4,5-dione
CID 15495700
3-Ethoxyspiro[3.5]non-2-en-1-one
CID 24974468
3-(1,1,2,2-Tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one
CID 15312550
5,5-Dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65177290
2-cyclohexyl-3,3-difluoro-6-propyl-2H-pyran-4-one
CID 102411975
1-Ethoxyspiro[3.5]non-1-ene-3,7-dione
CID 141067825
2-Ethoxyspiro[5.5]undec-2-en-4-one
CID 45116905

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The IUPAC name of 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one (CID 15312548) is 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The canonical SMILES for 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one is O=C1C=C(C(F)(F)F)OCC12CCCCC2.
What is the InChIKey of 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The InChIKey is ATMMXVMHHDLBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c12-11(13,14)9-6-8(15)10(7-16-9)4-2-1-3-5-10/h6H,1-5,7H2.
What are the key properties of 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one has a molecular weight of 234.22 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 15312548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).