diethyl 2-(2-methylprop-2-enoyl)propanedioate

C11H16O5 — CID 15721153

IUPACdiethyl 2-(2-methylprop-2-enoyl)propanedioate
SMILESC=C(C)C(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h8H,3,5-6H2,1-2,4H3
InChIKeyYRFCJGRGJIMMIP-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds6

About diethyl 2-(2-methylprop-2-enoyl)propanedioate

diethyl 2-(2-methylprop-2-enoyl)propanedioate (PubChem CID 15721153) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl 2-(2-methylprop-2-enoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylprop-2-enoyl)propanedioate
PubChem CID15721153
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl 2-(2-methylprop-2-enoyl)propanedioate
SMILESC=C(C)C(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h8H,3,5-6H2,1-2,4H3
InChIKeyYRFCJGRGJIMMIP-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylprop-2-enoyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylprop-2-enoyl)propanedioate (CID 15721153) is diethyl 2-(2-methylprop-2-enoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylprop-2-enoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylprop-2-enoyl)propanedioate is C=C(C)C(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylprop-2-enoyl)propanedioate?
The InChIKey is YRFCJGRGJIMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h8H,3,5-6H2,1-2,4H3.
What are the key properties of diethyl 2-(2-methylprop-2-enoyl)propanedioate?
diethyl 2-(2-methylprop-2-enoyl)propanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylprop-2-enoyl)propanedioate is sourced from PubChem (CID 15721153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).