5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16O6 — CID 23402799

IUPAC5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(CC(=O)C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C15H16O6/c1-15(2)20-13(17)12(14(18)21-15)11(16)8-9-5-4-6-10(7-9)19-3/h4-7,12H,8H2,1-3H3
InChIKeyIIDIZZFUSXWUTG-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.26
Rot. Bonds4

About 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 23402799) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID23402799
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(CC(=O)C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C15H16O6/c1-15(2)20-13(17)12(14(18)21-15)11(16)8-9-5-4-6-10(7-9)19-3/h4-7,12H,8H2,1-3H3
InChIKeyIIDIZZFUSXWUTG-UHFFFAOYSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
CID 105088554
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-(3-methoxyphenyl)acetamide
CID 79698743
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
1-(1,4-dimethylpiperazin-2-yl)-2-(3-methoxyphenyl)ethanone
CID 79659383
1-[2-(aminomethyl)cyclohexyl]-2-(3-methoxyphenyl)ethanone
CID 116584559
N-(4-hydroxybutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 81049875
N-(1-bromopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 114310600
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
(3R,5R)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-5-methyloxolan-2-one
CID 95587043

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 23402799) is 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cccc(CC(=O)C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IIDIZZFUSXWUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-15(2)20-13(17)12(14(18)21-15)11(16)8-9-5-4-6-10(7-9)19-3/h4-7,12H,8H2,1-3H3.
What are the key properties of 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 292.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).