2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one

C14H19BrO2 — CID 22163326

IUPAC2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one
SMILESCC(C)(OCCCCBr)C(=O)c1ccccc1
InChIInChI=1S/C14H19BrO2/c1-14(2,17-11-7-6-10-15)13(16)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyFNRQGVYBMVAOBF-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.84
Rot. Bonds7

About 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one

2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one (PubChem CID 22163326) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one
PubChem CID22163326
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one
SMILESCC(C)(OCCCCBr)C(=O)c1ccccc1
InChIInChI=1S/C14H19BrO2/c1-14(2,17-11-7-6-10-15)13(16)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyFNRQGVYBMVAOBF-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one (CID 22163326) is 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one is CC(C)(OCCCCBr)C(=O)c1ccccc1.
What is the InChIKey of 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one?
The InChIKey is FNRQGVYBMVAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,17-11-7-6-10-15)13(16)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one?
2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one has a molecular weight of 299.21 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 22163326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).