ethane-1,1-diol;hydrate

C2H8O3 — CID 86643495

IUPACethane-1,1-diol;hydrate
SMILESCC(O)O.O
InChIInChI=1S/C2H6O2.H2O/c1-2(3)4;/h2-4H,1H3;1H2
InChIKeyXCBJLAUUUJAELM-UHFFFAOYSA-N
MW80.08 g/mol
LogP-1.51
Rot. Bonds

About ethane-1,1-diol;hydrate

ethane-1,1-diol;hydrate (PubChem CID 86643495) has the molecular formula C2H8O3 and a molecular weight of 80.08 g/mol. Its IUPAC name is ethane-1,1-diol;hydrate.

Molecular Properties

Compound Nameethane-1,1-diol;hydrate
PubChem CID86643495
Molecular FormulaC2H8O3
Molecular Weight80.08 g/mol
Exact Mass80.05
IUPAC Nameethane-1,1-diol;hydrate
SMILESCC(O)O.O
InChIInChI=1S/C2H6O2.H2O/c1-2(3)4;/h2-4H,1H3;1H2
InChIKeyXCBJLAUUUJAELM-UHFFFAOYSA-N
XLogP-1.51
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.08
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;hydrate?
The IUPAC name of ethane-1,1-diol;hydrate (CID 86643495) is ethane-1,1-diol;hydrate.
What is the SMILES notation for ethane-1,1-diol;hydrate?
The canonical SMILES for ethane-1,1-diol;hydrate is CC(O)O.O.
What is the InChIKey of ethane-1,1-diol;hydrate?
The InChIKey is XCBJLAUUUJAELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.H2O/c1-2(3)4;/h2-4H,1H3;1H2.
What are the key properties of ethane-1,1-diol;hydrate?
ethane-1,1-diol;hydrate has a molecular weight of 80.08 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;hydrate is sourced from PubChem (CID 86643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).