diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate

C17H24O5 — CID 2297216

IUPACdiethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate
SMILESCCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-4-13-8-7-9-14(12-13)22-11-10-15(16(18)20-5-2)17(19)21-6-3/h7-9,12,15H,4-6,10-11H2,1-3H3
InChIKeyQYQSGVKXTNXPCQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.76
Rot. Bonds9

About diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate

diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate (PubChem CID 2297216) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate
PubChem CID2297216
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate
SMILESCCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-4-13-8-7-9-14(12-13)22-11-10-15(16(18)20-5-2)17(19)21-6-3/h7-9,12,15H,4-6,10-11H2,1-3H3
InChIKeyQYQSGVKXTNXPCQ-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate (CID 2297216) is diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate is CCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate?
The InChIKey is QYQSGVKXTNXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-13-8-7-9-14(12-13)22-11-10-15(16(18)20-5-2)17(19)21-6-3/h7-9,12,15H,4-6,10-11H2,1-3H3.
What are the key properties of diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate?
diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-ethylphenoxy)ethyl]propanedioate is sourced from PubChem (CID 2297216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).