2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione

C20H20O4 — CID 70278572

IUPAC2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione
SMILESCCc1ccc(C2(c3ccc(CC)cc3)OC(=O)CC(=O)O2)cc1
InChIInChI=1S/C20H20O4/c1-3-14-5-9-16(10-6-14)20(23-18(21)13-19(22)24-20)17-11-7-15(4-2)8-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyFTQVBLOTLUOOBS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.50
Rot. Bonds4

About 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione

2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione (PubChem CID 70278572) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione
PubChem CID70278572
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione
SMILESCCc1ccc(C2(c3ccc(CC)cc3)OC(=O)CC(=O)O2)cc1
InChIInChI=1S/C20H20O4/c1-3-14-5-9-16(10-6-14)20(23-18(21)13-19(22)24-20)17-11-7-15(4-2)8-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyFTQVBLOTLUOOBS-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-5-(4-ethylphenyl)-1,3-oxazolidin-2-one
CID 82286284
1,4-diethylbenzene;oxoalumane
CID 174317758
1-(4-ethylphenyl)cycloheptan-1-amine
CID 62544052
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
3-(4-ethylphenyl)-4H-1,2-oxazol-5-one
CID 130170876
4-(4-ethylphenyl)-4-methyloxane
CID 130287454
2-(4-ethylphenyl)-2-methylaziridine
CID 82467898
4-(4-ethylphenyl)-4-methylpyrrolidin-2-one
CID 66106295
4-(4-ethylphenyl)oxane-2,6-dione
CID 82127294
4-(4-ethylphenyl)oxan-4-ol
CID 63222829
2-chloro-2-ethyl-1,3-dioxane-4,6-dione
CID 69248636

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione (CID 70278572) is 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione is CCc1ccc(C2(c3ccc(CC)cc3)OC(=O)CC(=O)O2)cc1.
What is the InChIKey of 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione?
The InChIKey is FTQVBLOTLUOOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-14-5-9-16(10-6-14)20(23-18(21)13-19(22)24-20)17-11-7-15(4-2)8-12-17/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione?
2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione has a molecular weight of 324.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-ethylphenyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).