ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate

C15H17BrO4 — CID 102263570

IUPACethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)[C@@](O)(/C=C/c1ccccc1Br)CC(C)=O
InChIInChI=1S/C15H17BrO4/c1-3-20-14(18)15(19,10-11(2)17)9-8-12-6-4-5-7-13(12)16/h4-9,19H,3,10H2,1-2H3/b9-8+/t15-/m1/s1
InChIKeyRUUOTUJPRDYPRQ-XVJNWHFHSA-N
MW341.20 g/mol
LogP2.74
Rot. Bonds6

About ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate

ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate (PubChem CID 102263570) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate
PubChem CID102263570
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Nameethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)[C@@](O)(/C=C/c1ccccc1Br)CC(C)=O
InChIInChI=1S/C15H17BrO4/c1-3-20-14(18)15(19,10-11(2)17)9-8-12-6-4-5-7-13(12)16/h4-9,19H,3,10H2,1-2H3/b9-8+/t15-/m1/s1
InChIKeyRUUOTUJPRDYPRQ-XVJNWHFHSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate (CID 102263570) is ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate is CCOC(=O)[C@@](O)(/C=C/c1ccccc1Br)CC(C)=O.
What is the InChIKey of ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate?
The InChIKey is RUUOTUJPRDYPRQ-XVJNWHFHSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-3-20-14(18)15(19,10-11(2)17)9-8-12-6-4-5-7-13(12)16/h4-9,19H,3,10H2,1-2H3/b9-8+/t15-/m1/s1.
What are the key properties of ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate?
ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate has a molecular weight of 341.20 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 102263570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).