carbon dioxide;ethanol;hydrate

C3H8O4 — CID 86603989

IUPACcarbon dioxide;ethanol;hydrate
SMILESCCO.O.O=C=O
InChIInChI=1S/C2H6O.CO2.H2O/c1-2-3;2-1-3;/h3H,2H2,1H3;;1H2
InChIKeyNJVKLVAQVXJGGE-UHFFFAOYSA-N
MW108.09 g/mol
LogP-1.41
Rot. Bonds

About carbon dioxide;ethanol;hydrate

carbon dioxide;ethanol;hydrate (PubChem CID 86603989) has the molecular formula C3H8O4 and a molecular weight of 108.09 g/mol. Its IUPAC name is carbon dioxide;ethanol;hydrate.

Molecular Properties

Compound Namecarbon dioxide;ethanol;hydrate
PubChem CID86603989
Molecular FormulaC3H8O4
Molecular Weight108.09 g/mol
Exact Mass108.04
IUPAC Namecarbon dioxide;ethanol;hydrate
SMILESCCO.O.O=C=O
InChIInChI=1S/C2H6O.CO2.H2O/c1-2-3;2-1-3;/h3H,2H2,1H3;;1H2
InChIKeyNJVKLVAQVXJGGE-UHFFFAOYSA-N
XLogP-1.41
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.09
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethanol;hydrate?
The IUPAC name of carbon dioxide;ethanol;hydrate (CID 86603989) is carbon dioxide;ethanol;hydrate.
What is the SMILES notation for carbon dioxide;ethanol;hydrate?
The canonical SMILES for carbon dioxide;ethanol;hydrate is CCO.O.O=C=O.
What is the InChIKey of carbon dioxide;ethanol;hydrate?
The InChIKey is NJVKLVAQVXJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CO2.H2O/c1-2-3;2-1-3;/h3H,2H2,1H3;;1H2.
What are the key properties of carbon dioxide;ethanol;hydrate?
carbon dioxide;ethanol;hydrate has a molecular weight of 108.09 g/mol, XLogP of -1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethanol;hydrate is sourced from PubChem (CID 86603989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).