diethyl 2-(2-phenylprop-2-enyl)propanedioate

C16H20O4 — CID 582424

IUPACdiethyl 2-(2-phenylprop-2-enyl)propanedioate
SMILESC=C(CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3
InChIKeyMQIJFVIGPFTJND-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.83
Rot. Bonds7

About diethyl 2-(2-phenylprop-2-enyl)propanedioate

diethyl 2-(2-phenylprop-2-enyl)propanedioate (PubChem CID 582424) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 2-(2-phenylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylprop-2-enyl)propanedioate
PubChem CID582424
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 2-(2-phenylprop-2-enyl)propanedioate
SMILESC=C(CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3
InChIKeyMQIJFVIGPFTJND-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-phenylprop-2-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-(2-phenylprop-2-enyl)propanedioate (CID 582424) is diethyl 2-(2-phenylprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-phenylprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-(2-phenylprop-2-enyl)propanedioate is C=C(CC(C(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(2-phenylprop-2-enyl)propanedioate?
The InChIKey is MQIJFVIGPFTJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-15(17)14(16(18)20-5-2)11-12(3)13-9-7-6-8-10-13/h6-10,14H,3-5,11H2,1-2H3.
What are the key properties of diethyl 2-(2-phenylprop-2-enyl)propanedioate?
diethyl 2-(2-phenylprop-2-enyl)propanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylprop-2-enyl)propanedioate is sourced from PubChem (CID 582424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).