3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one

C14H19BrO2 — CID 22934308

IUPAC3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1ccc(C(=O)CC(Br)C(C)(C)C)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)13(15)9-12(16)10-5-7-11(17-4)8-6-10/h5-8,13H,9H2,1-4H3
InChIKeyRFNYNBUKOWAAIZ-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.08
Rot. Bonds4

About 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one

3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one (PubChem CID 22934308) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
PubChem CID22934308
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1ccc(C(=O)CC(Br)C(C)(C)C)cc1
InChIInChI=1S/C14H19BrO2/c1-14(2,3)13(15)9-12(16)10-5-7-11(17-4)8-6-10/h5-8,13H,9H2,1-4H3
InChIKeyRFNYNBUKOWAAIZ-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
3-bromo-1-(4-methoxyphenyl)heptan-1-one
CID 22934236
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
CID 177446703
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
CID 22934209
tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
CID 73073742
S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
CID 10980211
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one (CID 22934308) is 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one is COc1ccc(C(=O)CC(Br)C(C)(C)C)cc1.
What is the InChIKey of 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one?
The InChIKey is RFNYNBUKOWAAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,3)13(15)9-12(16)10-5-7-11(17-4)8-6-10/h5-8,13H,9H2,1-4H3.
What are the key properties of 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one?
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one has a molecular weight of 299.21 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 22934308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).