diethyl 2-phenyl-2-prop-2-enylpropanedioate

C16H20O4 — CID 10683862

IUPACdiethyl 2-phenyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-11H,1,5-6,12H2,2-3H3
InChIKeyUNVUUVYPBGPMGH-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.63
Rot. Bonds7

About diethyl 2-phenyl-2-prop-2-enylpropanedioate

diethyl 2-phenyl-2-prop-2-enylpropanedioate (PubChem CID 10683862) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 2-phenyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-phenyl-2-prop-2-enylpropanedioate
PubChem CID10683862
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 2-phenyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-11H,1,5-6,12H2,2-3H3
InChIKeyUNVUUVYPBGPMGH-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-phenyl-2-prop-2-enylpropanedioate (CID 10683862) is diethyl 2-phenyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-phenyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-phenyl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-phenyl-2-prop-2-enylpropanedioate?
The InChIKey is UNVUUVYPBGPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-11H,1,5-6,12H2,2-3H3.
What are the key properties of diethyl 2-phenyl-2-prop-2-enylpropanedioate?
diethyl 2-phenyl-2-prop-2-enylpropanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10683862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).