diethyl 2-prop-2-enoylpropanedioate

C10H14O5 — CID 22146023

IUPACdiethyl 2-prop-2-enoylpropanedioate
SMILESC=CC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-6H2,2-3H3
InChIKeyDFRDTEUGXVDNFA-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.48
Rot. Bonds6

About diethyl 2-prop-2-enoylpropanedioate

diethyl 2-prop-2-enoylpropanedioate (PubChem CID 22146023) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is diethyl 2-prop-2-enoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enoylpropanedioate
PubChem CID22146023
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namediethyl 2-prop-2-enoylpropanedioate
SMILESC=CC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-6H2,2-3H3
InChIKeyDFRDTEUGXVDNFA-UHFFFAOYSA-N
XLogP0.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.48
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-prop-2-enoylpropanedioate?
The IUPAC name of diethyl 2-prop-2-enoylpropanedioate (CID 22146023) is diethyl 2-prop-2-enoylpropanedioate.
What is the SMILES notation for diethyl 2-prop-2-enoylpropanedioate?
The canonical SMILES for diethyl 2-prop-2-enoylpropanedioate is C=CC(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-enoylpropanedioate?
The InChIKey is DFRDTEUGXVDNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-6H2,2-3H3.
What are the key properties of diethyl 2-prop-2-enoylpropanedioate?
diethyl 2-prop-2-enoylpropanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enoylpropanedioate is sourced from PubChem (CID 22146023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).