5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one

C10H15FO2 — CID 123677533

IUPAC5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one
SMILESCCC1C(=O)C(F)CC2(CO2)C1C
InChIInChI=1S/C10H15FO2/c1-3-7-6(2)10(5-13-10)4-8(11)9(7)12/h6-8H,3-5H2,1-2H3
InChIKeySSENRYPBBZBSLE-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.73
Rot. Bonds1

About 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one

5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one (PubChem CID 123677533) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one
PubChem CID123677533
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one
SMILESCCC1C(=O)C(F)CC2(CO2)C1C
InChIInChI=1S/C10H15FO2/c1-3-7-6(2)10(5-13-10)4-8(11)9(7)12/h6-8H,3-5H2,1-2H3
InChIKeySSENRYPBBZBSLE-UHFFFAOYSA-N
XLogP1.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.73
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 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one (CID 123677533) is 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one is CCC1C(=O)C(F)CC2(CO2)C1C.
What is the InChIKey of 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one?
The InChIKey is SSENRYPBBZBSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2/c1-3-7-6(2)10(5-13-10)4-8(11)9(7)12/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one?
5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one has a molecular weight of 186.23 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-fluoro-4-methyl-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 123677533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).