4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one

C16H21FO3 — CID 24727831

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCC1(C)COC(CCCC(=O)c2ccc(F)cc2)OC1
InChIInChI=1S/C16H21FO3/c1-16(2)10-19-15(20-11-16)5-3-4-14(18)12-6-8-13(17)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3
InChIKeyPGRNPVZWWUSQLA-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.58
Rot. Bonds5

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one

4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 24727831) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID24727831
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCC1(C)COC(CCCC(=O)c2ccc(F)cc2)OC1
InChIInChI=1S/C16H21FO3/c1-16(2)10-19-15(20-11-16)5-3-4-14(18)12-6-8-13(17)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3
InChIKeyPGRNPVZWWUSQLA-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one (CID 24727831) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one is CC1(C)COC(CCCC(=O)c2ccc(F)cc2)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is PGRNPVZWWUSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-16(2)10-19-15(20-11-16)5-3-4-14(18)12-6-8-13(17)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one?
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 280.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 24727831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).