5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one

C15H21FO3 — CID 69455588

IUPAC5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one
SMILESCCOC(CC(C(C)=O)c1ccccc1F)OCC
InChIInChI=1S/C15H21FO3/c1-4-18-15(19-5-2)10-13(11(3)17)12-8-6-7-9-14(12)16/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeyALWUWIQQISIQGM-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.29
Rot. Bonds8

About 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one

5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one (PubChem CID 69455588) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one
PubChem CID69455588
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one
SMILESCCOC(CC(C(C)=O)c1ccccc1F)OCC
InChIInChI=1S/C15H21FO3/c1-4-18-15(19-5-2)10-13(11(3)17)12-8-6-7-9-14(12)16/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeyALWUWIQQISIQGM-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one?
The IUPAC name of 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one (CID 69455588) is 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one.
What is the SMILES notation for 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one?
The canonical SMILES for 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one is CCOC(CC(C(C)=O)c1ccccc1F)OCC.
What is the InChIKey of 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one?
The InChIKey is ALWUWIQQISIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-4-18-15(19-5-2)10-13(11(3)17)12-8-6-7-9-14(12)16/h6-9,13,15H,4-5,10H2,1-3H3.
What are the key properties of 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one?
5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one has a molecular weight of 268.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-3-(2-fluorophenyl)pentan-2-one is sourced from PubChem (CID 69455588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).