methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate

C15H19NO3 — CID 79622459

IUPACmethyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C15H19NO3/c1-10-6-12(8-16)7-11(2)13(10)19-9-15(3,4)14(17)18-5/h6-7H,9H2,1-5H3
InChIKeyRDUAORUYYAVORO-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.75
Rot. Bonds4

About methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate

methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate (PubChem CID 79622459) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
PubChem CID79622459
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C15H19NO3/c1-10-6-12(8-16)7-11(2)13(10)19-9-15(3,4)14(17)18-5/h6-7H,9H2,1-5H3
InChIKeyRDUAORUYYAVORO-UHFFFAOYSA-N
XLogP2.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)acetamide
CID 65472840
2-(4-cyano-2,6-dimethylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 65472855
2-(4-cyano-2,6-dimethylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 65472856
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79623048
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopentylacetamide
CID 65473029
2-(4-cyano-2,6-dimethylphenoxy)-N-phenylacetamide
CID 65471325
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 65470752
N-[1-(4-cyano-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 165436416
3,5-dimethyl-4-(2-oxo-3-phenylpropoxy)benzonitrile
CID 65470229

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate (CID 79622459) is methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1c(C)cc(C#N)cc1C.
What is the InChIKey of methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate?
The InChIKey is RDUAORUYYAVORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-6-12(8-16)7-11(2)13(10)19-9-15(3,4)14(17)18-5/h6-7H,9H2,1-5H3.
What are the key properties of methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate?
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate has a molecular weight of 261.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).