diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate

C19H22O4 — CID 10086992

IUPACdiethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3
InChIKeyZSPBIVGRCZUELN-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.12
Rot. Bonds7

About diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate

diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 10086992) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID10086992
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namediethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3
InChIKeyZSPBIVGRCZUELN-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate 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-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate (CID 10086992) is diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#Cc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is ZSPBIVGRCZUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3.
What are the key properties of diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 314.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10086992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).