propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate

C15H19BrO3 — CID 18371050

IUPACpropan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate
SMILESCC(=O)C(C(=O)OC(C)C)C(C)c1ccccc1Br
InChIInChI=1S/C15H19BrO3/c1-9(2)19-15(18)14(11(4)17)10(3)12-7-5-6-8-13(12)16/h5-10,14H,1-4H3
InChIKeyPQDAXZYXHJUTFR-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.71
Rot. Bonds5

About propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate

propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate (PubChem CID 18371050) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate
PubChem CID18371050
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Namepropan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate
SMILESCC(=O)C(C(=O)OC(C)C)C(C)c1ccccc1Br
InChIInChI=1S/C15H19BrO3/c1-9(2)19-15(18)14(11(4)17)10(3)12-7-5-6-8-13(12)16/h5-10,14H,1-4H3
InChIKeyPQDAXZYXHJUTFR-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.71
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 propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate?
The IUPAC name of propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate (CID 18371050) is propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate.
What is the SMILES notation for propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate?
The canonical SMILES for propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate is CC(=O)C(C(=O)OC(C)C)C(C)c1ccccc1Br.
What is the InChIKey of propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate?
The InChIKey is PQDAXZYXHJUTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-9(2)19-15(18)14(11(4)17)10(3)12-7-5-6-8-13(12)16/h5-10,14H,1-4H3.
What are the key properties of propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate?
propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate has a molecular weight of 327.22 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate is sourced from PubChem (CID 18371050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).