(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one

C16H15F3O3 — CID 162540190

IUPAC(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C/C1=C\c1ccc(C(F)(F)F)cc1)OCCO2
InChIInChI=1S/C16H15F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,9H,5-8,10H2/b12-9+
InChIKeyQKIYYCHPJHNGLT-FMIVXFBMSA-N
MW312.29 g/mol
LogP3.58
Rot. Bonds1

About (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one

(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 162540190) has the molecular formula C16H15F3O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID162540190
Molecular FormulaC16H15F3O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C/C1=C\c1ccc(C(F)(F)F)cc1)OCCO2
InChIInChI=1S/C16H15F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,9H,5-8,10H2/b12-9+
InChIKeyQKIYYCHPJHNGLT-FMIVXFBMSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one (CID 162540190) is (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(C/C1=C\c1ccc(C(F)(F)F)cc1)OCCO2.
What is the InChIKey of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is QKIYYCHPJHNGLT-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H15F3O3/c17-16(18,19)13-3-1-11(2-4-13)9-12-10-15(6-5-14(12)20)21-7-8-22-15/h1-4,9H,5-8,10H2/b12-9+.
What are the key properties of (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one?
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 312.29 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 162540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).