ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate

C21H26O3 — CID 54018003

IUPACethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
SMILESCCOC(=O)C(OC)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C21H26O3/c1-7-24-20(22)21(23-6,18-10-14(2)8-15(3)11-18)19-12-16(4)9-17(5)13-19/h8-13H,7H2,1-6H3
InChIKeyKWYBEHAQTRSXIK-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.37
Rot. Bonds5

About ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate

ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate (PubChem CID 54018003) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate.

Molecular Properties

Compound Nameethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
PubChem CID54018003
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
SMILESCCOC(=O)C(OC)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C21H26O3/c1-7-24-20(22)21(23-6,18-10-14(2)8-15(3)11-18)19-12-16(4)9-17(5)13-19/h8-13H,7H2,1-6H3
InChIKeyKWYBEHAQTRSXIK-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
CID 143309553
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate?
The IUPAC name of ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate (CID 54018003) is ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate.
What is the SMILES notation for ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate?
The canonical SMILES for ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate is CCOC(=O)C(OC)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate?
The InChIKey is KWYBEHAQTRSXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-7-24-20(22)21(23-6,18-10-14(2)8-15(3)11-18)19-12-16(4)9-17(5)13-19/h8-13H,7H2,1-6H3.
What are the key properties of ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate?
ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate has a molecular weight of 326.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate is sourced from PubChem (CID 54018003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).