diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate

C16H20O7 — CID 14748412

IUPACdiethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
SMILESCCOC(=O)C(OC(=O)CCc1ccc(O)cc1)C(=O)OCC
InChIInChI=1S/C16H20O7/c1-3-21-15(19)14(16(20)22-4-2)23-13(18)10-7-11-5-8-12(17)9-6-11/h5-6,8-9,14,17H,3-4,7,10H2,1-2H3
InChIKeyALEPEIAJRUTTAK-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.36
Rot. Bonds8

About diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate

diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate (PubChem CID 14748412) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
PubChem CID14748412
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namediethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
SMILESCCOC(=O)C(OC(=O)CCc1ccc(O)cc1)C(=O)OCC
InChIInChI=1S/C16H20O7/c1-3-21-15(19)14(16(20)22-4-2)23-13(18)10-7-11-5-8-12(17)9-6-11/h5-6,8-9,14,17H,3-4,7,10H2,1-2H3
InChIKeyALEPEIAJRUTTAK-UHFFFAOYSA-N
XLogP1.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
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

1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
CID 163573684
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
2-[3-(4-aminophenyl)propanoyloxy]butanoic acid
CID 64663009
1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 57096058
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
ethyl 3-[3-(4-hydroxyphenyl)-3-methyltriazol-3-ium-4-yl]propanoate
CID 68682752

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate?
The IUPAC name of diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate (CID 14748412) is diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate.
What is the SMILES notation for diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate?
The canonical SMILES for diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate is CCOC(=O)C(OC(=O)CCc1ccc(O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate?
The InChIKey is ALEPEIAJRUTTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-3-21-15(19)14(16(20)22-4-2)23-13(18)10-7-11-5-8-12(17)9-6-11/h5-6,8-9,14,17H,3-4,7,10H2,1-2H3.
What are the key properties of diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate?
diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate has a molecular weight of 324.33 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate is sourced from PubChem (CID 14748412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).