formyl formate;hydrate

C2H4O4 — CID 158985007

IUPACformyl formate;hydrate
SMILESO.O=COC=O
InChIInChI=1S/C2H2O3.H2O/c3-1-5-2-4;/h1-2H;1H2
InChIKeyNZJMDAPNZJWGDH-UHFFFAOYSA-N
MW92.05 g/mol
LogP-1.51
Rot. Bonds2

About formyl formate;hydrate

formyl formate;hydrate (PubChem CID 158985007) has the molecular formula C2H4O4 and a molecular weight of 92.05 g/mol. Its IUPAC name is formyl formate;hydrate.

Molecular Properties

Compound Nameformyl formate;hydrate
PubChem CID158985007
Molecular FormulaC2H4O4
Molecular Weight92.05 g/mol
Exact Mass92.01
IUPAC Nameformyl formate;hydrate
SMILESO.O=COC=O
InChIInChI=1S/C2H2O3.H2O/c3-1-5-2-4;/h1-2H;1H2
InChIKeyNZJMDAPNZJWGDH-UHFFFAOYSA-N
XLogP-1.51
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.05
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formyl formate;hydrate?
The IUPAC name of formyl formate;hydrate (CID 158985007) is formyl formate;hydrate.
What is the SMILES notation for formyl formate;hydrate?
The canonical SMILES for formyl formate;hydrate is O.O=COC=O.
What is the InChIKey of formyl formate;hydrate?
The InChIKey is NZJMDAPNZJWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O3.H2O/c3-1-5-2-4;/h1-2H;1H2.
What are the key properties of formyl formate;hydrate?
formyl formate;hydrate has a molecular weight of 92.05 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl formate;hydrate is sourced from PubChem (CID 158985007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).