diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate

C18H24O5 — CID 58271868

IUPACdiethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(C(=O)CC)cc1)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-5-15(19)14-10-8-13(9-11-14)12-18(4,16(20)22-6-2)17(21)23-7-3/h8-11H,5-7,12H2,1-4H3
InChIKeyPSYVIQJJVZUGTL-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.95
Rot. Bonds8

About diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate

diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate (PubChem CID 58271868) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
PubChem CID58271868
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(C(=O)CC)cc1)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-5-15(19)14-10-8-13(9-11-14)12-18(4,16(20)22-6-2)17(21)23-7-3/h8-11H,5-7,12H2,1-4H3
InChIKeyPSYVIQJJVZUGTL-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
CID 138975394
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
1-(4-aminophenyl)propan-1-one
CID 6270
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one
CID 57165763
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate (CID 58271868) is diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate is CCOC(=O)C(C)(Cc1ccc(C(=O)CC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate?
The InChIKey is PSYVIQJJVZUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-15(19)14-10-8-13(9-11-14)12-18(4,16(20)22-6-2)17(21)23-7-3/h8-11H,5-7,12H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate?
diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate has a molecular weight of 320.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate is sourced from PubChem (CID 58271868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).