2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione

C22H24O4 — CID 1271068

IUPAC2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCc1cccc(CC2(Cc3cccc(C)c3)C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C22H24O4/c1-15-7-5-9-17(11-15)13-22(14-18-10-6-8-16(2)12-18)19(23)25-21(3,4)26-20(22)24/h5-12H,13-14H2,1-4H3
InChIKeyFKUUHMWYOYEJER-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.91
Rot. Bonds4

About 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 1271068) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID1271068
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCc1cccc(CC2(Cc3cccc(C)c3)C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C22H24O4/c1-15-7-5-9-17(11-15)13-22(14-18-10-6-8-16(2)12-18)19(23)25-21(3,4)26-20(22)24/h5-12H,13-14H2,1-4H3
InChIKeyFKUUHMWYOYEJER-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione (CID 1271068) is 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione is Cc1cccc(CC2(Cc3cccc(C)c3)C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is FKUUHMWYOYEJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-15-7-5-9-17(11-15)13-22(14-18-10-6-8-16(2)12-18)19(23)25-21(3,4)26-20(22)24/h5-12H,13-14H2,1-4H3.
What are the key properties of 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 352.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,5-bis[(3-methylphenyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1271068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).