3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one

C12H14F4O2 — CID 15312550

IUPAC3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=C(C(F)(F)C(F)F)OCC12CCCCC2
InChIInChI=1S/C12H14F4O2/c13-10(14)12(15,16)9-6-8(17)11(7-18-9)4-2-1-3-5-11/h6,10H,1-5,7H2
InChIKeyHAUJOKDOJSAQJZ-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.32
Rot. Bonds2

About 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one

3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one (PubChem CID 15312550) has the molecular formula C12H14F4O2 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one
PubChem CID15312550
Molecular FormulaC12H14F4O2
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one
SMILESO=C1C=C(C(F)(F)C(F)F)OCC12CCCCC2
InChIInChI=1S/C12H14F4O2/c13-10(14)12(15,16)9-6-8(17)11(7-18-9)4-2-1-3-5-11/h6,10H,1-5,7H2
InChIKeyHAUJOKDOJSAQJZ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxyspiro[3.5]non-2-en-1-one
CID 24974468
3-(Trifluoromethyl)-2-oxaspiro[5.5]undec-3-en-5-one
CID 15312548
(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one
CID 101266577
2-cyclohexyl-3,3-difluoro-6-propyl-2H-pyran-4-one
CID 102411975

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one (CID 15312550) is 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The canonical SMILES for 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one is O=C1C=C(C(F)(F)C(F)F)OCC12CCCCC2.
What is the InChIKey of 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
The InChIKey is HAUJOKDOJSAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O2/c13-10(14)12(15,16)9-6-8(17)11(7-18-9)4-2-1-3-5-11/h6,10H,1-5,7H2.
What are the key properties of 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one?
3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one has a molecular weight of 266.23 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2-tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 15312550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).