4-phenyl-1,3-dioxan-2-one

C10H10O3 — CID 14661659

IUPAC4-phenyl-1,3-dioxan-2-one
SMILESO=C1OCCC(c2ccccc2)O1
InChIInChI=1S/C10H10O3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyLKPSJGYSJJSSDI-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.28
Rot. Bonds1

About 4-phenyl-1,3-dioxan-2-one

4-phenyl-1,3-dioxan-2-one (PubChem CID 14661659) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-phenyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-phenyl-1,3-dioxan-2-one
PubChem CID14661659
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-phenyl-1,3-dioxan-2-one
SMILESO=C1OCCC(c2ccccc2)O1
InChIInChI=1S/C10H10O3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyLKPSJGYSJJSSDI-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,3-dioxan-2-one?
The IUPAC name of 4-phenyl-1,3-dioxan-2-one (CID 14661659) is 4-phenyl-1,3-dioxan-2-one.
What is the SMILES notation for 4-phenyl-1,3-dioxan-2-one?
The canonical SMILES for 4-phenyl-1,3-dioxan-2-one is O=C1OCCC(c2ccccc2)O1.
What is the InChIKey of 4-phenyl-1,3-dioxan-2-one?
The InChIKey is LKPSJGYSJJSSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 4-phenyl-1,3-dioxan-2-one?
4-phenyl-1,3-dioxan-2-one has a molecular weight of 178.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,3-dioxan-2-one is sourced from PubChem (CID 14661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).