1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one

C13H17BrO2 — CID 21326042

IUPAC1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
SMILESCc1ccccc1OC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2/c1-9-7-5-6-8-10(9)16-12(14)11(15)13(2,3)4/h5-8,12H,1-4H3
InChIKeyCMOSUBVOXBWMEG-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.71
Rot. Bonds3

About 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one

1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one (PubChem CID 21326042) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
PubChem CID21326042
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
SMILESCc1ccccc1OC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C13H17BrO2/c1-9-7-5-6-8-10(9)16-12(14)11(15)13(2,3)4/h5-8,12H,1-4H3
InChIKeyCMOSUBVOXBWMEG-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.71
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

4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
CID 20538631
2-bromo-2-(2-methylphenoxy)-1-phenylethanone
CID 21326049
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
(2S)-2-(2-methylphenoxy)propanoate
CID 6957172
2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
2,2-dimethyl-N-[2-[2-(2-methylphenoxy)propylamino]-2-oxoethyl]propanamide
CID 71998406
(2R)-2-(2-methylphenoxy)butanoyl chloride
CID 51980370
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-methyl-2-(methylamino)-4-(2-methylphenoxy)pentanoic acid
CID 64706223
(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019898
2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one?
The IUPAC name of 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one (CID 21326042) is 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one?
The canonical SMILES for 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one is Cc1ccccc1OC(Br)C(=O)C(C)(C)C.
What is the InChIKey of 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one?
The InChIKey is CMOSUBVOXBWMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-7-5-6-8-10(9)16-12(14)11(15)13(2,3)4/h5-8,12H,1-4H3.
What are the key properties of 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one?
1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one is sourced from PubChem (CID 21326042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).