7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one

C9H13FO2 — CID 123455227

IUPAC7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one
SMILESCC1C(=O)C(F)CC2(CO2)C1C
InChIInChI=1S/C9H13FO2/c1-5-6(2)9(4-12-9)3-7(10)8(5)11/h5-7H,3-4H2,1-2H3
InChIKeyZXYLTFIMXTUQMH-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.34
Rot. Bonds

About 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one

7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one (PubChem CID 123455227) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one
PubChem CID123455227
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one
SMILESCC1C(=O)C(F)CC2(CO2)C1C
InChIInChI=1S/C9H13FO2/c1-5-6(2)9(4-12-9)3-7(10)8(5)11/h5-7H,3-4H2,1-2H3
InChIKeyZXYLTFIMXTUQMH-UHFFFAOYSA-N
XLogP1.34
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one (CID 123455227) is 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one is CC1C(=O)C(F)CC2(CO2)C1C.
What is the InChIKey of 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one?
The InChIKey is ZXYLTFIMXTUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-5-6(2)9(4-12-9)3-7(10)8(5)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one?
7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one has a molecular weight of 172.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,5-dimethyl-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 123455227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).