2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid

C11H19BrO4 — CID 88932542

IUPAC2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
SMILESCCC(C)OC(=O)C(Br)(CC(C)C)C(=O)O
InChIInChI=1S/C11H19BrO4/c1-5-8(4)16-10(15)11(12,9(13)14)6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyULLJGRLTWVXDOU-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.59
Rot. Bonds6

About 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid

2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid (PubChem CID 88932542) has the molecular formula C11H19BrO4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
PubChem CID88932542
Molecular FormulaC11H19BrO4
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
SMILESCCC(C)OC(=O)C(Br)(CC(C)C)C(=O)O
InChIInChI=1S/C11H19BrO4/c1-5-8(4)16-10(15)11(12,9(13)14)6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyULLJGRLTWVXDOU-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.59
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-2-butan-2-yloxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid (CID 88932542) is 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid is CCC(C)OC(=O)C(Br)(CC(C)C)C(=O)O.
What is the InChIKey of 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid?
The InChIKey is ULLJGRLTWVXDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO4/c1-5-8(4)16-10(15)11(12,9(13)14)6-7(2)3/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid?
2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid has a molecular weight of 295.17 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 88932542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).