diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate

C16H20O7 — CID 14066104

IUPACdiethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H20O7/c1-5-21-14(18)16(23-11(3)17,15(19)22-6-2)12-7-9-13(20-4)10-8-12/h7-10H,5-6H2,1-4H3
InChIKeyAQDYKIRSJAJBHM-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.58
Rot. Bonds7

About diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate

diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate (PubChem CID 14066104) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
PubChem CID14066104
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namediethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(OC(C)=O)(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H20O7/c1-5-21-14(18)16(23-11(3)17,15(19)22-6-2)12-7-9-13(20-4)10-8-12/h7-10H,5-6H2,1-4H3
InChIKeyAQDYKIRSJAJBHM-UHFFFAOYSA-N
XLogP1.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
CID 66672416

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate?
The IUPAC name of diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate (CID 14066104) is diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate is CCOC(=O)C(OC(C)=O)(C(=O)OCC)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate?
The InChIKey is AQDYKIRSJAJBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-5-21-14(18)16(23-11(3)17,15(19)22-6-2)12-7-9-13(20-4)10-8-12/h7-10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate?
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate has a molecular weight of 324.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate is sourced from PubChem (CID 14066104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).