dimethyl 2-(formyloxymethylidene)propanedioate

C7H8O6 — CID 54473959

IUPACdimethyl 2-(formyloxymethylidene)propanedioate
SMILESCOC(=O)C(=COC=O)C(=O)OC
InChIInChI=1S/C7H8O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3-4H,1-2H3
InChIKeyYPUNCXRGHFCAHB-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.61
Rot. Bonds4

About dimethyl 2-(formyloxymethylidene)propanedioate

dimethyl 2-(formyloxymethylidene)propanedioate (PubChem CID 54473959) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is dimethyl 2-(formyloxymethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(formyloxymethylidene)propanedioate
PubChem CID54473959
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Namedimethyl 2-(formyloxymethylidene)propanedioate
SMILESCOC(=O)C(=COC=O)C(=O)OC
InChIInChI=1S/C7H8O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3-4H,1-2H3
InChIKeyYPUNCXRGHFCAHB-UHFFFAOYSA-N
XLogP-0.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 dimethyl 2-(formyloxymethylidene)propanedioate?
The IUPAC name of dimethyl 2-(formyloxymethylidene)propanedioate (CID 54473959) is dimethyl 2-(formyloxymethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(formyloxymethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(formyloxymethylidene)propanedioate is COC(=O)C(=COC=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(formyloxymethylidene)propanedioate?
The InChIKey is YPUNCXRGHFCAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-11-6(9)5(3-13-4-8)7(10)12-2/h3-4H,1-2H3.
What are the key properties of dimethyl 2-(formyloxymethylidene)propanedioate?
dimethyl 2-(formyloxymethylidene)propanedioate has a molecular weight of 188.13 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(formyloxymethylidene)propanedioate is sourced from PubChem (CID 54473959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).