6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione

C14H15BrO3 — CID 4520355

IUPAC6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESCC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C14H15BrO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3
InChIKeyWZMCHFHHRACTST-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.28
Rot. Bonds1

About 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione

6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione (PubChem CID 4520355) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione
PubChem CID4520355
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESCC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C14H15BrO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3
InChIKeyWZMCHFHHRACTST-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione?
The IUPAC name of 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione (CID 4520355) is 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione?
The canonical SMILES for 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione is CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione?
The InChIKey is WZMCHFHHRACTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3.
What are the key properties of 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione?
6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione has a molecular weight of 311.18 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3,5,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 4520355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).