2-(formyloxymethylidene)butanedioic acid

C6H6O6 — CID 58283072

IUPAC2-(formyloxymethylidene)butanedioic acid
SMILESO=COC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6/c7-3-12-2-4(6(10)11)1-5(8)9/h2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyFDRCBUDBOTZKPI-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.40
Rot. Bonds5

About 2-(formyloxymethylidene)butanedioic acid

2-(formyloxymethylidene)butanedioic acid (PubChem CID 58283072) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2-(formyloxymethylidene)butanedioic acid.

Molecular Properties

Compound Name2-(formyloxymethylidene)butanedioic acid
PubChem CID58283072
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name2-(formyloxymethylidene)butanedioic acid
SMILESO=COC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O6/c7-3-12-2-4(6(10)11)1-5(8)9/h2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyFDRCBUDBOTZKPI-UHFFFAOYSA-N
XLogP-0.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(formyloxymethylidene)butanedioic acid?
The IUPAC name of 2-(formyloxymethylidene)butanedioic acid (CID 58283072) is 2-(formyloxymethylidene)butanedioic acid.
What is the SMILES notation for 2-(formyloxymethylidene)butanedioic acid?
The canonical SMILES for 2-(formyloxymethylidene)butanedioic acid is O=COC=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(formyloxymethylidene)butanedioic acid?
The InChIKey is FDRCBUDBOTZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-3-12-2-4(6(10)11)1-5(8)9/h2-3H,1H2,(H,8,9)(H,10,11).
What are the key properties of 2-(formyloxymethylidene)butanedioic acid?
2-(formyloxymethylidene)butanedioic acid has a molecular weight of 174.11 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(formyloxymethylidene)butanedioic acid is sourced from PubChem (CID 58283072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).