diethyl 2-(iodomethyl)propanedioate

C8H13IO4 — CID 71339629

IUPACdiethyl 2-(iodomethyl)propanedioate
SMILESCCOC(=O)C(CI)C(=O)OCC
InChIInChI=1S/C8H13IO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h6H,3-5H2,1-2H3
InChIKeyJTKQNKCBVMTDEN-UHFFFAOYSA-N
MW300.09 g/mol
LogP1.16
Rot. Bonds5

About diethyl 2-(iodomethyl)propanedioate

diethyl 2-(iodomethyl)propanedioate (PubChem CID 71339629) has the molecular formula C8H13IO4 and a molecular weight of 300.09 g/mol. Its IUPAC name is diethyl 2-(iodomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(iodomethyl)propanedioate
PubChem CID71339629
Molecular FormulaC8H13IO4
Molecular Weight300.09 g/mol
Exact Mass299.99
IUPAC Namediethyl 2-(iodomethyl)propanedioate
SMILESCCOC(=O)C(CI)C(=O)OCC
InChIInChI=1S/C8H13IO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h6H,3-5H2,1-2H3
InChIKeyJTKQNKCBVMTDEN-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 51.16
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'}

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Related Compounds

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
diethyl 2-carbamoylbutanedioate
CID 88798137
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
3-ethoxy-2-(fluoromethyl)-3-oxopropanoate
CID 71332400
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
ethyl 3-fluoro-4-iodobutanoate
CID 75530091

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(iodomethyl)propanedioate?
The IUPAC name of diethyl 2-(iodomethyl)propanedioate (CID 71339629) is diethyl 2-(iodomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(iodomethyl)propanedioate?
The canonical SMILES for diethyl 2-(iodomethyl)propanedioate is CCOC(=O)C(CI)C(=O)OCC.
What is the InChIKey of diethyl 2-(iodomethyl)propanedioate?
The InChIKey is JTKQNKCBVMTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h6H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(iodomethyl)propanedioate?
diethyl 2-(iodomethyl)propanedioate has a molecular weight of 300.09 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(iodomethyl)propanedioate is sourced from PubChem (CID 71339629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).