[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate

C13H13BrO3 — CID 134968110

IUPAC[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate
SMILESC=C[C@H](c1cccc(Br)c1)[C@H](C=O)OC(C)=O
InChIInChI=1S/C13H13BrO3/c1-3-12(13(8-15)17-9(2)16)10-5-4-6-11(14)7-10/h3-8,12-13H,1H2,2H3/t12-,13+/m1/s1
InChIKeyDWPFQFUFBCIERN-OLZOCXBDSA-N
MW297.15 g/mol
LogP2.85
Rot. Bonds5

About [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate

[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate (PubChem CID 134968110) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate
PubChem CID134968110
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate
SMILESC=C[C@H](c1cccc(Br)c1)[C@H](C=O)OC(C)=O
InChIInChI=1S/C13H13BrO3/c1-3-12(13(8-15)17-9(2)16)10-5-4-6-11(14)7-10/h3-8,12-13H,1H2,2H3/t12-,13+/m1/s1
InChIKeyDWPFQFUFBCIERN-OLZOCXBDSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate (CID 134968110) is [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate is C=C[C@H](c1cccc(Br)c1)[C@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate?
The InChIKey is DWPFQFUFBCIERN-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-12(13(8-15)17-9(2)16)10-5-4-6-11(14)7-10/h3-8,12-13H,1H2,2H3/t12-,13+/m1/s1.
What are the key properties of [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate?
[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate has a molecular weight of 297.15 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate is sourced from PubChem (CID 134968110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).