3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one

C14H20O2 — CID 82286345

IUPAC3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one
SMILESCOc1cc(C)c(C(C)(C)C(C)=O)cc1C
InChIInChI=1S/C14H20O2/c1-9-8-13(16-6)10(2)7-12(9)14(4,5)11(3)15/h7-8H,1-6H3
InChIKeyXWTXFFPPNCREDY-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one

3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one (PubChem CID 82286345) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one
PubChem CID82286345
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one
SMILESCOc1cc(C)c(C(C)(C)C(C)=O)cc1C
InChIInChI=1S/C14H20O2/c1-9-8-13(16-6)10(2)7-12(9)14(4,5)11(3)15/h7-8H,1-6H3
InChIKeyXWTXFFPPNCREDY-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
3-(4-methoxy-2,3,5-trimethylphenyl)-3-methylbutan-2-one
CID 82290788
3-methoxy-2-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-ol
CID 114228362
2-(5-hydroxy-4-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423410
1,2-ditert-butyl-4-methoxy-5-methylbenzene
CID 90688741
3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
CID 82306037
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 82049543
2-(2,5-dimethoxy-4-methylphenyl)propan-2-ol;ethane
CID 145081658
1,1-difluoro-1-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-2-amine
CID 116839392
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 82232441
4-(4-methoxy-2,5-dimethylphenyl)heptan-4-ol
CID 114866082

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one (CID 82286345) is 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one is COc1cc(C)c(C(C)(C)C(C)=O)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one?
The InChIKey is XWTXFFPPNCREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-8-13(16-6)10(2)7-12(9)14(4,5)11(3)15/h7-8H,1-6H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one?
3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 82286345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).