bis(ethane-1,2-diol);oxirane;hydrate

C6H18O6 — CID 174814355

IUPACbis(ethane-1,2-diol);oxirane;hydrate
SMILESC1CO1.O.OCCO.OCCO
InChIInChI=1S/2C2H6O2.C2H4O.H2O/c2*3-1-2-4;1-2-3-1;/h2*3-4H,1-2H2;1-2H2;1H2
InChIKeyCOUSPZVRTHUVCE-UHFFFAOYSA-N
MW186.20 g/mol
LogP-2.87
Rot. Bonds2

About bis(ethane-1,2-diol);oxirane;hydrate

bis(ethane-1,2-diol);oxirane;hydrate (PubChem CID 174814355) has the molecular formula C6H18O6 and a molecular weight of 186.20 g/mol. Its IUPAC name is bis(ethane-1,2-diol);oxirane;hydrate.

Molecular Properties

Compound Namebis(ethane-1,2-diol);oxirane;hydrate
PubChem CID174814355
Molecular FormulaC6H18O6
Molecular Weight186.20 g/mol
Exact Mass186.11
IUPAC Namebis(ethane-1,2-diol);oxirane;hydrate
SMILESC1CO1.O.OCCO.OCCO
InChIInChI=1S/2C2H6O2.C2H4O.H2O/c2*3-1-2-4;1-2-3-1;/h2*3-4H,1-2H2;1-2H2;1H2
InChIKeyCOUSPZVRTHUVCE-UHFFFAOYSA-N
XLogP-2.87
TPSA124.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethane-1,2-diol);oxirane;hydrate?
The IUPAC name of bis(ethane-1,2-diol);oxirane;hydrate (CID 174814355) is bis(ethane-1,2-diol);oxirane;hydrate.
What is the SMILES notation for bis(ethane-1,2-diol);oxirane;hydrate?
The canonical SMILES for bis(ethane-1,2-diol);oxirane;hydrate is C1CO1.O.OCCO.OCCO.
What is the InChIKey of bis(ethane-1,2-diol);oxirane;hydrate?
The InChIKey is COUSPZVRTHUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6O2.C2H4O.H2O/c2*3-1-2-4;1-2-3-1;/h2*3-4H,1-2H2;1-2H2;1H2.
What are the key properties of bis(ethane-1,2-diol);oxirane;hydrate?
bis(ethane-1,2-diol);oxirane;hydrate has a molecular weight of 186.20 g/mol, XLogP of -2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethane-1,2-diol);oxirane;hydrate is sourced from PubChem (CID 174814355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).