diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate

C12H19IO4 — CID 11824384

IUPACdiethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCI)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19IO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3
InChIKeyINDCYXKAUQUDJK-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.50
Rot. Bonds8

About diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate

diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate (PubChem CID 11824384) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate
PubChem CID11824384
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Namediethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCI)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19IO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3
InChIKeyINDCYXKAUQUDJK-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-iodoethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate (CID 11824384) is diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate is C=CCC(CCI)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate?
The InChIKey is INDCYXKAUQUDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO4/c1-4-7-12(8-9-13,10(14)16-5-2)11(15)17-6-3/h4H,1,5-9H2,2-3H3.
What are the key properties of diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate?
diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate has a molecular weight of 354.18 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-iodoethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11824384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).