(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one

C10H11F3O2 — CID 11736135

IUPAC(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one
SMILESO=C1OC2(CCCCC2)/C1=C/C(F)(F)F
InChIInChI=1S/C10H11F3O2/c11-10(12,13)6-7-8(14)15-9(7)4-2-1-3-5-9/h6H,1-5H2/b7-6+
InChIKeyXHQPSNGIDSVGAK-VOTSOKGWSA-N
MW220.19 g/mol
LogP2.73
Rot. Bonds

About (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one

(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one (PubChem CID 11736135) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one
PubChem CID11736135
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one
SMILESO=C1OC2(CCCCC2)/C1=C/C(F)(F)F
InChIInChI=1S/C10H11F3O2/c11-10(12,13)6-7-8(14)15-9(7)4-2-1-3-5-9/h6H,1-5H2/b7-6+
InChIKeyXHQPSNGIDSVGAK-VOTSOKGWSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one (CID 11736135) is (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one is O=C1OC2(CCCCC2)/C1=C/C(F)(F)F.
What is the InChIKey of (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is XHQPSNGIDSVGAK-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)6-7-8(14)15-9(7)4-2-1-3-5-9/h6H,1-5H2/b7-6+.
What are the key properties of (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one?
(3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 220.19 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2,2,2-trifluoroethylidene)-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 11736135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).