dioxetane;hydrate

C2H6O3 — CID 139632933

IUPACdioxetane;hydrate
SMILESC1COO1.O
InChIInChI=1S/C2H4O2.H2O/c1-2-4-3-1;/h1-2H2;1H2
InChIKeyAIIGOOZGMRPNDS-UHFFFAOYSA-N
MW78.07 g/mol
LogP-0.88
Rot. Bonds

About dioxetane;hydrate

dioxetane;hydrate (PubChem CID 139632933) has the molecular formula C2H6O3 and a molecular weight of 78.07 g/mol. Its IUPAC name is dioxetane;hydrate.

Molecular Properties

Compound Namedioxetane;hydrate
PubChem CID139632933
Molecular FormulaC2H6O3
Molecular Weight78.07 g/mol
Exact Mass78.03
IUPAC Namedioxetane;hydrate
SMILESC1COO1.O
InChIInChI=1S/C2H4O2.H2O/c1-2-4-3-1;/h1-2H2;1H2
InChIKeyAIIGOOZGMRPNDS-UHFFFAOYSA-N
XLogP-0.88
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.07
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxetane;hydrate?
The IUPAC name of dioxetane;hydrate (CID 139632933) is dioxetane;hydrate.
What is the SMILES notation for dioxetane;hydrate?
The canonical SMILES for dioxetane;hydrate is C1COO1.O.
What is the InChIKey of dioxetane;hydrate?
The InChIKey is AIIGOOZGMRPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.H2O/c1-2-4-3-1;/h1-2H2;1H2.
What are the key properties of dioxetane;hydrate?
dioxetane;hydrate has a molecular weight of 78.07 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxetane;hydrate is sourced from PubChem (CID 139632933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).