diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate

C16H20O6 — CID 10892196

IUPACdiethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(C2OCCO2)c1
InChIInChI=1S/C16H20O6/c1-3-19-14(17)13(15(18)20-4-2)11-6-5-7-12(10-11)16-21-8-9-22-16/h5-7,10,13,16H,3-4,8-9H2,1-2H3
InChIKeyFBGAQMAHZYCWQZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.94
Rot. Bonds6

About diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate

diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate (PubChem CID 10892196) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate
PubChem CID10892196
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(C2OCCO2)c1
InChIInChI=1S/C16H20O6/c1-3-19-14(17)13(15(18)20-4-2)11-6-5-7-12(10-11)16-21-8-9-22-16/h5-7,10,13,16H,3-4,8-9H2,1-2H3
InChIKeyFBGAQMAHZYCWQZ-UHFFFAOYSA-N
XLogP1.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate?
The IUPAC name of diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate (CID 10892196) is diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(C2OCCO2)c1.
What is the InChIKey of diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate?
The InChIKey is FBGAQMAHZYCWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-19-14(17)13(15(18)20-4-2)11-6-5-7-12(10-11)16-21-8-9-22-16/h5-7,10,13,16H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate?
diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(1,3-dioxolan-2-yl)phenyl]propanedioate is sourced from PubChem (CID 10892196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).