6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione

C15H17BrO3 — CID 550736

IUPAC6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrO3/c1-4-11-12(9-5-7-10(16)8-6-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3
InChIKeyWXGGXBDTAVLZSJ-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.67
Rot. Bonds2

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

6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione (PubChem CID 550736) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
PubChem CID550736
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrO3/c1-4-11-12(9-5-7-10(16)8-6-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3
InChIKeyWXGGXBDTAVLZSJ-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.67
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)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The IUPAC name of 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione (CID 550736) is 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The canonical SMILES for 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione is CCC1C(=O)C(C)(C)C(=O)OC1c1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
The InChIKey is WXGGXBDTAVLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-4-11-12(9-5-7-10(16)8-6-9)19-14(18)15(2,3)13(11)17/h5-8,11-12H,4H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione?
6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione has a molecular weight of 325.20 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione is sourced from PubChem (CID 550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).