ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate

C13H15BrO4 — CID 71472878

IUPACethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC(O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)8-11(15)7-12(16)9-4-3-5-10(14)6-9/h3-6,12,16H,2,7-8H2,1H3
InChIKeyIVDJYNHZLUBGHI-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.39
Rot. Bonds6

About ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate

ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate (PubChem CID 71472878) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
PubChem CID71472878
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC(O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)8-11(15)7-12(16)9-4-3-5-10(14)6-9/h3-6,12,16H,2,7-8H2,1H3
InChIKeyIVDJYNHZLUBGHI-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
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(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
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ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate?
The IUPAC name of ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate (CID 71472878) is ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate?
The canonical SMILES for ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate is CCOC(=O)CC(=O)CC(O)c1cccc(Br)c1.
What is the InChIKey of ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate?
The InChIKey is IVDJYNHZLUBGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-18-13(17)8-11(15)7-12(16)9-4-3-5-10(14)6-9/h3-6,12,16H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate?
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate has a molecular weight of 315.16 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate is sourced from PubChem (CID 71472878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).