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

C13H13BrO4 — CID 71346804

IUPAC5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C13H13BrO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXLALKHPCPCXJBY-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.44
Rot. Bonds2

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

5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 71346804) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID71346804
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C13H13BrO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyXLALKHPCPCXJBY-UHFFFAOYSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.44
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-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 71346804) is 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XLALKHPCPCXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 313.15 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71346804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).