1-(trioxidanyl)ethanol

C2H6O4 — CID 12927033

IUPAC1-(trioxidanyl)ethanol
SMILESCC(O)OOO
InChIInChI=1S/C2H6O4/c1-2(3)5-6-4/h2-4H,1H3
InChIKeyRLCQEWNSMJIKQJ-UHFFFAOYSA-N
MW94.07 g/mol
LogP-0.25
Rot. Bonds2

About 1-(trioxidanyl)ethanol

1-(trioxidanyl)ethanol (PubChem CID 12927033) has the molecular formula C2H6O4 and a molecular weight of 94.07 g/mol. Its IUPAC name is 1-(trioxidanyl)ethanol.

Molecular Properties

Compound Name1-(trioxidanyl)ethanol
PubChem CID12927033
Molecular FormulaC2H6O4
Molecular Weight94.07 g/mol
Exact Mass94.03
IUPAC Name1-(trioxidanyl)ethanol
SMILESCC(O)OOO
InChIInChI=1S/C2H6O4/c1-2(3)5-6-4/h2-4H,1H3
InChIKeyRLCQEWNSMJIKQJ-UHFFFAOYSA-N
XLogP-0.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1-Ethanediol
CID 151211
1-Hydroperoxyethanol
CID 177067
Ethyldioxy, 1-hydroxy-
CID 176942
1-Hydroxyethanolate
CID 22137868
Oxymethylathylperoxyd
CID 22967409
1,1'-Peroxydi(ethan-1-ol)
CID 54085263
Water ethanediol
CID 86643495
1,1-Dihydroperoxyethane
CID 90713887
Hcl ethanediol
CID 133083642
Lithium hydroxyethoxide
CID 23664518
CID 42627006
CID 42627006
1-Hydroxyethoxy(oxo)oxidanium
CID 91367284

Frequently Asked Questions

What is the IUPAC name of 1-(trioxidanyl)ethanol?
The IUPAC name of 1-(trioxidanyl)ethanol (CID 12927033) is 1-(trioxidanyl)ethanol.
What is the SMILES notation for 1-(trioxidanyl)ethanol?
The canonical SMILES for 1-(trioxidanyl)ethanol is CC(O)OOO.
What is the InChIKey of 1-(trioxidanyl)ethanol?
The InChIKey is RLCQEWNSMJIKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4/c1-2(3)5-6-4/h2-4H,1H3.
What are the key properties of 1-(trioxidanyl)ethanol?
1-(trioxidanyl)ethanol has a molecular weight of 94.07 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanyl)ethanol is sourced from PubChem (CID 12927033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).