2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane

C17H25BrO4 — CID 70575274

IUPAC2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
SMILESCCC.CCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17BrO4.C3H8/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11;1-3-2/h5-8,10H,4H2,1-3H3,(H,16,17);3H2,1-2H3
InChIKeyVISLMZPIRQZNBY-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.43
Rot. Bonds5

About 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane

2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane (PubChem CID 70575274) has the molecular formula C17H25BrO4 and a molecular weight of 373.29 g/mol. Its IUPAC name is 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane.

Molecular Properties

Compound Name2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
PubChem CID70575274
Molecular FormulaC17H25BrO4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
SMILESCCC.CCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H17BrO4.C3H8/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11;1-3-2/h5-8,10H,4H2,1-3H3,(H,16,17);3H2,1-2H3
InChIKeyVISLMZPIRQZNBY-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane?
The IUPAC name of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane (CID 70575274) is 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane.
What is the SMILES notation for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane?
The canonical SMILES for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane is CCC.CCC(C)OC(=O)C(Br)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane?
The InChIKey is VISLMZPIRQZNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4.C3H8/c1-4-10(3)19-13(18)14(15,12(16)17)11-7-5-9(2)6-8-11;1-3-2/h5-8,10H,4H2,1-3H3,(H,16,17);3H2,1-2H3.
What are the key properties of 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane?
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane has a molecular weight of 373.29 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane is sourced from PubChem (CID 70575274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).