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

C20H16Br4O4 — CID 132509772

IUPAC5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccc(Br)c(Br)c2)(Cc2ccc(Br)c(Br)c2)C(=O)O1
InChIInChI=1S/C20H16Br4O4/c1-19(2)27-17(25)20(18(26)28-19,9-11-3-5-13(21)15(23)7-11)10-12-4-6-14(22)16(24)8-12/h3-8H,9-10H2,1-2H3
InChIKeyIVHCUZUSBJPUAC-UHFFFAOYSA-N
MW639.96 g/mol
LogP6.34
Rot. Bonds4

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

5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 132509772) has the molecular formula C20H16Br4O4 and a molecular weight of 639.96 g/mol. Its IUPAC name is 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID132509772
Molecular FormulaC20H16Br4O4
Molecular Weight639.96 g/mol
Exact Mass635.78
IUPAC Name5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccc(Br)c(Br)c2)(Cc2ccc(Br)c(Br)c2)C(=O)O1
InChIInChI=1S/C20H16Br4O4/c1-19(2)27-17(25)20(18(26)28-19,9-11-3-5-13(21)15(23)7-11)10-12-4-6-14(22)16(24)8-12/h3-8H,9-10H2,1-2H3
InChIKeyIVHCUZUSBJPUAC-UHFFFAOYSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.96
LogP ≤ 56.34
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 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 132509772) is 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2ccc(Br)c(Br)c2)(Cc2ccc(Br)c(Br)c2)C(=O)O1.
What is the InChIKey of 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IVHCUZUSBJPUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br4O4/c1-19(2)27-17(25)20(18(26)28-19,9-11-3-5-13(21)15(23)7-11)10-12-4-6-14(22)16(24)8-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 639.96 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[(3,4-dibromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).