dimethyl 2-(ethoxymethylidene)propanedioate

C8H12O5 — CID 5323720

IUPACdimethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-5-6(7(9)11-2)8(10)12-3/h5H,4H2,1-3H3
InChIKeyMDCVBTQNWMLXRL-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.25
Rot. Bonds4

About dimethyl 2-(ethoxymethylidene)propanedioate

dimethyl 2-(ethoxymethylidene)propanedioate (PubChem CID 5323720) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl 2-(ethoxymethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(ethoxymethylidene)propanedioate
PubChem CID5323720
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-5-6(7(9)11-2)8(10)12-3/h5H,4H2,1-3H3
InChIKeyMDCVBTQNWMLXRL-UHFFFAOYSA-N
XLogP0.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(ethoxymethylidene)propanedioate?
The IUPAC name of dimethyl 2-(ethoxymethylidene)propanedioate (CID 5323720) is dimethyl 2-(ethoxymethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(ethoxymethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(ethoxymethylidene)propanedioate is CCOC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(ethoxymethylidene)propanedioate?
The InChIKey is MDCVBTQNWMLXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-13-5-6(7(9)11-2)8(10)12-3/h5H,4H2,1-3H3.
What are the key properties of dimethyl 2-(ethoxymethylidene)propanedioate?
dimethyl 2-(ethoxymethylidene)propanedioate has a molecular weight of 188.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(ethoxymethylidene)propanedioate is sourced from PubChem (CID 5323720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).