methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate

C15H20O4 — CID 112752330

IUPACmethyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)COc1c(C)cccc1C
InChIInChI=1S/C15H20O4/c1-10-7-6-8-11(2)13(10)19-9-12(16)15(3,4)14(17)18-5/h6-8H,9H2,1-5H3
InChIKeyZHTCUTVZAVGOHP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate

methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 112752330) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID112752330
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)COc1c(C)cccc1C
InChIInChI=1S/C15H20O4/c1-10-7-6-8-11(2)13(10)19-9-12(16)15(3,4)14(17)18-5/h6-8H,9H2,1-5H3
InChIKeyZHTCUTVZAVGOHP-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107659444
methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
CID 67984261
methyl 3-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylpropanoate
CID 115952595
methyl 2-[2-[(tert-butylamino)methyl]-6-methylphenoxy]acetate
CID 112610174
2-(2,6-dimethylphenoxy)-N-[(3-methylphenyl)methyl]acetamide
CID 38294910
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
N-(2,6-dimethylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 675140
N-(2-amino-6-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 43376385
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
2-(2,6-dimethylphenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941067
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate (CID 112752330) is methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate is COC(=O)C(C)(C)C(=O)COc1c(C)cccc1C.
What is the InChIKey of methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is ZHTCUTVZAVGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-7-6-8-11(2)13(10)19-9-12(16)15(3,4)14(17)18-5/h6-8H,9H2,1-5H3.
What are the key properties of methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate?
methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 112752330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).