hexakis(ethane-1,1-diol);zinc;hydrate

C12H38O13Zn4 — CID 177286593

IUPAChexakis(ethane-1,1-diol);zinc;hydrate
SMILESCC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/6C2H6O2.H2O.4Zn/c6*1-2(3)4;;;;;/h6*2-4H,1H3;1H2;;;;
InChIKeyUCPVHKBARHAGTE-UHFFFAOYSA-N
MW651.98 g/mol
LogP-4.93
Rot. Bonds

About hexakis(ethane-1,1-diol);zinc;hydrate

hexakis(ethane-1,1-diol);zinc;hydrate (PubChem CID 177286593) has the molecular formula C12H38O13Zn4 and a molecular weight of 651.98 g/mol. Its IUPAC name is hexakis(ethane-1,1-diol);zinc;hydrate.

Molecular Properties

Compound Namehexakis(ethane-1,1-diol);zinc;hydrate
PubChem CID177286593
Molecular FormulaC12H38O13Zn4
Molecular Weight651.98 g/mol
Exact Mass645.95
IUPAC Namehexakis(ethane-1,1-diol);zinc;hydrate
SMILESCC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/6C2H6O2.H2O.4Zn/c6*1-2(3)4;;;;;/h6*2-4H,1H3;1H2;;;;
InChIKeyUCPVHKBARHAGTE-UHFFFAOYSA-N
XLogP-4.93
TPSA274.26 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 5-4.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(ethane-1,1-diol);zinc;hydrate?
The IUPAC name of hexakis(ethane-1,1-diol);zinc;hydrate (CID 177286593) is hexakis(ethane-1,1-diol);zinc;hydrate.
What is the SMILES notation for hexakis(ethane-1,1-diol);zinc;hydrate?
The canonical SMILES for hexakis(ethane-1,1-diol);zinc;hydrate is CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.O.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of hexakis(ethane-1,1-diol);zinc;hydrate?
The InChIKey is UCPVHKBARHAGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/6C2H6O2.H2O.4Zn/c6*1-2(3)4;;;;;/h6*2-4H,1H3;1H2;;;;.
What are the key properties of hexakis(ethane-1,1-diol);zinc;hydrate?
hexakis(ethane-1,1-diol);zinc;hydrate has a molecular weight of 651.98 g/mol, XLogP of -4.93, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(ethane-1,1-diol);zinc;hydrate is sourced from PubChem (CID 177286593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).