3-bromo-4-(3,5-dimethylphenyl)pentan-2-one

C13H17BrO — CID 64718935

IUPAC3-bromo-4-(3,5-dimethylphenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H17BrO/c1-8-5-9(2)7-12(6-8)10(3)13(14)11(4)15/h5-7,10,13H,1-4H3
InChIKeyPAOOGMSTWMGXHF-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.76
Rot. Bonds3

About 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one

3-bromo-4-(3,5-dimethylphenyl)pentan-2-one (PubChem CID 64718935) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(3,5-dimethylphenyl)pentan-2-one
PubChem CID64718935
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name3-bromo-4-(3,5-dimethylphenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H17BrO/c1-8-5-9(2)7-12(6-8)10(3)13(14)11(4)15/h5-7,10,13H,1-4H3
InChIKeyPAOOGMSTWMGXHF-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one (CID 64718935) is 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one is CC(=O)C(Br)C(C)c1cc(C)cc(C)c1.
What is the InChIKey of 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one?
The InChIKey is PAOOGMSTWMGXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8-5-9(2)7-12(6-8)10(3)13(14)11(4)15/h5-7,10,13H,1-4H3.
What are the key properties of 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one?
3-bromo-4-(3,5-dimethylphenyl)pentan-2-one has a molecular weight of 269.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,5-dimethylphenyl)pentan-2-one is sourced from PubChem (CID 64718935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).