4-methoxy-3,3-dimethyl-4-phenylbutan-2-one

C13H18O2 — CID 10420523

IUPAC4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
SMILESCOC(c1ccccc1)C(C)(C)C(C)=O
InChIInChI=1S/C13H18O2/c1-10(14)13(2,3)12(15-4)11-8-6-5-7-9-11/h5-9,12H,1-4H3
InChIKeyADZWHMWNYUUXKO-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.99
Rot. Bonds4

About 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one

4-methoxy-3,3-dimethyl-4-phenylbutan-2-one (PubChem CID 10420523) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
PubChem CID10420523
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
SMILESCOC(c1ccccc1)C(C)(C)C(C)=O
InChIInChI=1S/C13H18O2/c1-10(14)13(2,3)12(15-4)11-8-6-5-7-9-11/h5-9,12H,1-4H3
InChIKeyADZWHMWNYUUXKO-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
CID 10664094
(3S)-3-methoxy-2,2-dimethyl-3-phenylpropan-1-ol
CID 14871890
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
CID 165349696
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
2,2-dimethyl-1,3-diphenyl-3-trimethylsilyloxypropan-1-one
CID 122206427
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 40521530

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one?
The IUPAC name of 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one (CID 10420523) is 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one?
The canonical SMILES for 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one is COC(c1ccccc1)C(C)(C)C(C)=O.
What is the InChIKey of 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one?
The InChIKey is ADZWHMWNYUUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(14)13(2,3)12(15-4)11-8-6-5-7-9-11/h5-9,12H,1-4H3.
What are the key properties of 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one?
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3-dimethyl-4-phenylbutan-2-one is sourced from PubChem (CID 10420523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).