(3-bromo-3-methylbutyl) 3-oxobutanoate

C9H15BrO3 — CID 174962981

IUPAC(3-bromo-3-methylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(C)Br
InChIInChI=1S/C9H15BrO3/c1-7(11)6-8(12)13-5-4-9(2,3)10/h4-6H2,1-3H3
InChIKeyXZOBIXBRKGNLPO-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.07
Rot. Bonds5

About (3-bromo-3-methylbutyl) 3-oxobutanoate

(3-bromo-3-methylbutyl) 3-oxobutanoate (PubChem CID 174962981) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is (3-bromo-3-methylbutyl) 3-oxobutanoate.

Molecular Properties

Compound Name(3-bromo-3-methylbutyl) 3-oxobutanoate
PubChem CID174962981
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name(3-bromo-3-methylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)(C)Br
InChIInChI=1S/C9H15BrO3/c1-7(11)6-8(12)13-5-4-9(2,3)10/h4-6H2,1-3H3
InChIKeyXZOBIXBRKGNLPO-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 (3-bromo-3-methylbutyl) 3-oxobutanoate?
The IUPAC name of (3-bromo-3-methylbutyl) 3-oxobutanoate (CID 174962981) is (3-bromo-3-methylbutyl) 3-oxobutanoate.
What is the SMILES notation for (3-bromo-3-methylbutyl) 3-oxobutanoate?
The canonical SMILES for (3-bromo-3-methylbutyl) 3-oxobutanoate is CC(=O)CC(=O)OCCC(C)(C)Br.
What is the InChIKey of (3-bromo-3-methylbutyl) 3-oxobutanoate?
The InChIKey is XZOBIXBRKGNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-7(11)6-8(12)13-5-4-9(2,3)10/h4-6H2,1-3H3.
What are the key properties of (3-bromo-3-methylbutyl) 3-oxobutanoate?
(3-bromo-3-methylbutyl) 3-oxobutanoate has a molecular weight of 251.12 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-methylbutyl) 3-oxobutanoate is sourced from PubChem (CID 174962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).