diethyl 2-methoxypropanedioate

C8H14O5 — CID 575727

IUPACdiethyl 2-methoxypropanedioate
SMILESCCOC(=O)C(OC)C(=O)OCC
InChIInChI=1S/C8H14O5/c1-4-12-7(9)6(11-3)8(10)13-5-2/h6H,4-5H2,1-3H3
InChIKeyPVVGQBKOHXSNOD-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.13
Rot. Bonds5

About diethyl 2-methoxypropanedioate

diethyl 2-methoxypropanedioate (PubChem CID 575727) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is diethyl 2-methoxypropanedioate.

Molecular Properties

Compound Namediethyl 2-methoxypropanedioate
PubChem CID575727
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namediethyl 2-methoxypropanedioate
SMILESCCOC(=O)C(OC)C(=O)OCC
InChIInChI=1S/C8H14O5/c1-4-12-7(9)6(11-3)8(10)13-5-2/h6H,4-5H2,1-3H3
InChIKeyPVVGQBKOHXSNOD-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methoxypropanedioate?
The IUPAC name of diethyl 2-methoxypropanedioate (CID 575727) is diethyl 2-methoxypropanedioate.
What is the SMILES notation for diethyl 2-methoxypropanedioate?
The canonical SMILES for diethyl 2-methoxypropanedioate is CCOC(=O)C(OC)C(=O)OCC.
What is the InChIKey of diethyl 2-methoxypropanedioate?
The InChIKey is PVVGQBKOHXSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-12-7(9)6(11-3)8(10)13-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methoxypropanedioate?
diethyl 2-methoxypropanedioate has a molecular weight of 190.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methoxypropanedioate is sourced from PubChem (CID 575727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).