5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one

C14H14O4 — CID 10681851

IUPAC5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
SMILESCC(=O)C1=C(c2ccccc2)OC(C)(C)OC1=O
InChIInChI=1S/C14H14O4/c1-9(15)11-12(10-7-5-4-6-8-10)17-14(2,3)18-13(11)16/h4-8H,1-3H3
InChIKeyQSYJDQPRYUHMRA-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.30
Rot. Bonds2

About 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one

5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one (PubChem CID 10681851) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
PubChem CID10681851
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
SMILESCC(=O)C1=C(c2ccccc2)OC(C)(C)OC1=O
InChIInChI=1S/C14H14O4/c1-9(15)11-12(10-7-5-4-6-8-10)17-14(2,3)18-13(11)16/h4-8H,1-3H3
InChIKeyQSYJDQPRYUHMRA-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 11771851
3-acetyl-5,5-dimethyl-4-(4-methylphenyl)furan-2-one
CID 54102452
3-acetyl-4-methyl-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 14170822
methyl 5,5-dimethyl-4-methylidene-2-phenylfuran-3-carboxylate
CID 71506732
5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10785482
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 15535898
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
4-hydroxy-2,2-dimethyl-N-(2-methylphenyl)-6-oxo-1,3-dioxine-5-carboxamide
CID 10912806
5-hydroxy-3,5-dimethyl-4-phenylfuran-2-one
CID 15647321
acetic acid;1,1'-biphenyl;zinc
CID 70522083
acetic acid;1,1'-biphenyl;ethane
CID 91464981

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The IUPAC name of 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one (CID 10681851) is 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The canonical SMILES for 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one is CC(=O)C1=C(c2ccccc2)OC(C)(C)OC1=O.
What is the InChIKey of 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The InChIKey is QSYJDQPRYUHMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(15)11-12(10-7-5-4-6-8-10)17-14(2,3)18-13(11)16/h4-8H,1-3H3.
What are the key properties of 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one has a molecular weight of 246.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 10681851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).