(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one

C13H15F5O2 — CID 101266577

IUPAC(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one
SMILESO=C(/C=C1\CC2(CCCCC2)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)10(19)6-9-7-11(8-20-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6+
InChIKeyRFZCLBWWGYETIQ-RMKNXTFCSA-N
MW298.25 g/mol
LogP4.01
Rot. Bonds2

About (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one

(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one (PubChem CID 101266577) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one
PubChem CID101266577
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Name(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one
SMILESO=C(/C=C1\CC2(CCCCC2)CO1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)10(19)6-9-7-11(8-20-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6+
InChIKeyRFZCLBWWGYETIQ-RMKNXTFCSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,1,2,2-Tetrafluoroethyl)-2-oxaspiro[5.5]undec-3-en-5-one
CID 15312550
(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one
CID 101129585

Frequently Asked Questions

What is the IUPAC name of (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one?
The IUPAC name of (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one (CID 101266577) is (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one.
What is the SMILES notation for (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one?
The canonical SMILES for (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one is O=C(/C=C1\CC2(CCCCC2)CO1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one?
The InChIKey is RFZCLBWWGYETIQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15F5O2/c14-12(15,13(16,17)18)10(19)6-9-7-11(8-20-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6+.
What are the key properties of (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one?
(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one has a molecular weight of 298.25 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one is sourced from PubChem (CID 101266577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).