hexakis(prop-2-ene-1,1-diol);zinc;hydrate

C18H38O13Zn4 — CID 177286598

IUPAChexakis(prop-2-ene-1,1-diol);zinc;hydrate
SMILESC=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/6C3H6O2.H2O.4Zn/c6*1-2-3(4)5;;;;;/h6*2-5H,1H2;1H2;;;;
InChIKeyUFSILSCQRFRDDI-UHFFFAOYSA-N
MW724.05 g/mol
LogP-3.94
Rot. Bonds6

About hexakis(prop-2-ene-1,1-diol);zinc;hydrate

hexakis(prop-2-ene-1,1-diol);zinc;hydrate (PubChem CID 177286598) has the molecular formula C18H38O13Zn4 and a molecular weight of 724.05 g/mol. Its IUPAC name is hexakis(prop-2-ene-1,1-diol);zinc;hydrate.

Molecular Properties

Compound Namehexakis(prop-2-ene-1,1-diol);zinc;hydrate
PubChem CID177286598
Molecular FormulaC18H38O13Zn4
Molecular Weight724.05 g/mol
Exact Mass717.95
IUPAC Namehexakis(prop-2-ene-1,1-diol);zinc;hydrate
SMILESC=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/6C3H6O2.H2O.4Zn/c6*1-2-3(4)5;;;;;/h6*2-5H,1H2;1H2;;;;
InChIKeyUFSILSCQRFRDDI-UHFFFAOYSA-N
XLogP-3.94
TPSA274.26 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.05
LogP ≤ 5-3.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexakis(prop-2-ene-1,1-diol);zinc;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexakis(prop-2-ene-1,1-diol);zinc;hydrate?
The IUPAC name of hexakis(prop-2-ene-1,1-diol);zinc;hydrate (CID 177286598) is hexakis(prop-2-ene-1,1-diol);zinc;hydrate.
What is the SMILES notation for hexakis(prop-2-ene-1,1-diol);zinc;hydrate?
The canonical SMILES for hexakis(prop-2-ene-1,1-diol);zinc;hydrate is C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.C=CC(O)O.O.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of hexakis(prop-2-ene-1,1-diol);zinc;hydrate?
The InChIKey is UFSILSCQRFRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H6O2.H2O.4Zn/c6*1-2-3(4)5;;;;;/h6*2-5H,1H2;1H2;;;;.
What are the key properties of hexakis(prop-2-ene-1,1-diol);zinc;hydrate?
hexakis(prop-2-ene-1,1-diol);zinc;hydrate has a molecular weight of 724.05 g/mol, XLogP of -3.94, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(prop-2-ene-1,1-diol);zinc;hydrate is sourced from PubChem (CID 177286598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).