5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione

C15H17FO3 — CID 550684

IUPAC5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1F
InChIInChI=1S/C15H17FO3/c1-4-9-12(10-7-5-6-8-11(10)16)19-14(18)15(2,3)13(9)17/h5-9,12H,4H2,1-3H3
InChIKeyKSMOLWQSYVVEIW-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.05
Rot. Bonds2

About 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione

5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione (PubChem CID 550684) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
PubChem CID550684
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1F
InChIInChI=1S/C15H17FO3/c1-4-9-12(10-7-5-6-8-11(10)16)19-14(18)15(2,3)13(9)17/h5-9,12H,4H2,1-3H3
InChIKeyKSMOLWQSYVVEIW-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione?
The IUPAC name of 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione (CID 550684) is 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione.
What is the SMILES notation for 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione?
The canonical SMILES for 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione is CCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1F.
What is the InChIKey of 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione?
The InChIKey is KSMOLWQSYVVEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c1-4-9-12(10-7-5-6-8-11(10)16)19-14(18)15(2,3)13(9)17/h5-9,12H,4H2,1-3H3.
What are the key properties of 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione?
5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione has a molecular weight of 264.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione is sourced from PubChem (CID 550684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).