diethyl 2-(4-acetyloxyphenyl)propanedioate

C15H18O6 — CID 134937799

IUPACdiethyl 2-(4-acetyloxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H18O6/c1-4-19-14(17)13(15(18)20-5-2)11-6-8-12(9-7-11)21-10(3)16/h6-9,13H,4-5H2,1-3H3
InChIKeyWPBNPHBHUBXZIQ-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.82
Rot. Bonds6

About diethyl 2-(4-acetyloxyphenyl)propanedioate

diethyl 2-(4-acetyloxyphenyl)propanedioate (PubChem CID 134937799) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is diethyl 2-(4-acetyloxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-acetyloxyphenyl)propanedioate
PubChem CID134937799
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namediethyl 2-(4-acetyloxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H18O6/c1-4-19-14(17)13(15(18)20-5-2)11-6-8-12(9-7-11)21-10(3)16/h6-9,13H,4-5H2,1-3H3
InChIKeyWPBNPHBHUBXZIQ-UHFFFAOYSA-N
XLogP1.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245557

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-acetyloxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(4-acetyloxyphenyl)propanedioate (CID 134937799) is diethyl 2-(4-acetyloxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-acetyloxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(4-acetyloxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(OC(C)=O)cc1.
What is the InChIKey of diethyl 2-(4-acetyloxyphenyl)propanedioate?
The InChIKey is WPBNPHBHUBXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-19-14(17)13(15(18)20-5-2)11-6-8-12(9-7-11)21-10(3)16/h6-9,13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(4-acetyloxyphenyl)propanedioate?
diethyl 2-(4-acetyloxyphenyl)propanedioate has a molecular weight of 294.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-acetyloxyphenyl)propanedioate is sourced from PubChem (CID 134937799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).