(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one

C12H15F3O2 — CID 101129585

IUPAC(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one
SMILESO=C(/C=C1/CC2(CCCCC2)CO1)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)10(16)6-9-7-11(8-17-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6-
InChIKeyMOVPEJGPSJEKPW-TWGQIWQCSA-N
MW248.24 g/mol
LogP3.37
Rot. Bonds1

About (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one

(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one (PubChem CID 101129585) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one
PubChem CID101129585
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one
SMILESO=C(/C=C1/CC2(CCCCC2)CO1)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)10(16)6-9-7-11(8-17-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6-
InChIKeyMOVPEJGPSJEKPW-TWGQIWQCSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E)-3,3,4,4,4-pentafluoro-1-(2-oxaspiro[4.5]decan-3-ylidene)butan-2-one
CID 101266577

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one?
The IUPAC name of (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one (CID 101129585) is (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one is O=C(/C=C1/CC2(CCCCC2)CO1)C(F)(F)F.
What is the InChIKey of (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one?
The InChIKey is MOVPEJGPSJEKPW-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H15F3O2/c13-12(14,15)10(16)6-9-7-11(8-17-9)4-2-1-3-5-11/h6H,1-5,7-8H2/b9-6-.
What are the key properties of (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one?
(3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one has a molecular weight of 248.24 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trifluoro-3-(2-oxaspiro[4.5]decan-3-ylidene)propan-2-one is sourced from PubChem (CID 101129585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).