diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate

C19H26O6 — CID 10498038

IUPACdiethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
SMILESCCOC(=O)Cc1ccc(CC(C)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H26O6/c1-5-23-16(20)12-14-8-10-15(11-9-14)13-19(4,17(21)24-6-2)18(22)25-7-3/h8-11H,5-7,12-13H2,1-4H3
InChIKeyAIAVVZYCFNHAQF-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.47
Rot. Bonds9

About diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate

diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate (PubChem CID 10498038) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
PubChem CID10498038
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namediethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
SMILESCCOC(=O)Cc1ccc(CC(C)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H26O6/c1-5-23-16(20)12-14-8-10-15(11-9-14)13-19(4,17(21)24-6-2)18(22)25-7-3/h8-11H,5-7,12-13H2,1-4H3
InChIKeyAIAVVZYCFNHAQF-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
CID 58271868
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 88799052
CID 57459210
CID 57459210
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate (CID 10498038) is diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate is CCOC(=O)Cc1ccc(CC(C)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate?
The InChIKey is AIAVVZYCFNHAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-5-23-16(20)12-14-8-10-15(11-9-14)13-19(4,17(21)24-6-2)18(22)25-7-3/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate?
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate has a molecular weight of 350.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate is sourced from PubChem (CID 10498038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).