ethyl 4-(3-bromophenyl)-2-oxopentanoate

C13H15BrO3 — CID 134945605

IUPACethyl 4-(3-bromophenyl)-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)12(15)7-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyXHWINUPZHZAZRZ-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-2-oxopentanoate

ethyl 4-(3-bromophenyl)-2-oxopentanoate (PubChem CID 134945605) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-2-oxopentanoate
PubChem CID134945605
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 4-(3-bromophenyl)-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)12(15)7-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyXHWINUPZHZAZRZ-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-2-oxopentanoate?
The IUPAC name of ethyl 4-(3-bromophenyl)-2-oxopentanoate (CID 134945605) is ethyl 4-(3-bromophenyl)-2-oxopentanoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-2-oxopentanoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-2-oxopentanoate is CCOC(=O)C(=O)CC(C)c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-2-oxopentanoate?
The InChIKey is XHWINUPZHZAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-17-13(16)12(15)7-9(2)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(3-bromophenyl)-2-oxopentanoate?
ethyl 4-(3-bromophenyl)-2-oxopentanoate has a molecular weight of 299.16 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-2-oxopentanoate is sourced from PubChem (CID 134945605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).