zinc;bis(2-acetyloxybenzoate);dihydrate

C18H18O10Zn — CID 139063518

IUPACzinc;bis(2-acetyloxybenzoate);dihydrate
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].O.O.[Zn+2]
InChIInChI=1S/2C9H8O4.2H2O.Zn/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;/h2*2-5H,1H3,(H,11,12);2*1H2;/q;;;;+2/p-2
InChIKeyMVPOGDMZCXJAHG-UHFFFAOYSA-L
MW459.72 g/mol
LogP-1.70
Rot. Bonds4

About zinc;bis(2-acetyloxybenzoate);dihydrate

zinc;bis(2-acetyloxybenzoate);dihydrate (PubChem CID 139063518) has the molecular formula C18H18O10Zn and a molecular weight of 459.72 g/mol. Its IUPAC name is zinc;bis(2-acetyloxybenzoate);dihydrate.

Molecular Properties

Compound Namezinc;bis(2-acetyloxybenzoate);dihydrate
PubChem CID139063518
Molecular FormulaC18H18O10Zn
Molecular Weight459.72 g/mol
Exact Mass458.02
IUPAC Namezinc;bis(2-acetyloxybenzoate);dihydrate
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].O.O.[Zn+2]
InChIInChI=1S/2C9H8O4.2H2O.Zn/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;/h2*2-5H,1H3,(H,11,12);2*1H2;/q;;;;+2/p-2
InChIKeyMVPOGDMZCXJAHG-UHFFFAOYSA-L
XLogP-1.70
TPSA195.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
calcium;2-acetyloxybenzoate;urea
CID 23618458
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
2-propanoyloxybenzoate
CID 23200401
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-methoxybenzoate;hydrochloride
CID 18793456
dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139056948
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-acetyloxybenzoate);dihydrate?
The IUPAC name of zinc;bis(2-acetyloxybenzoate);dihydrate (CID 139063518) is zinc;bis(2-acetyloxybenzoate);dihydrate.
What is the SMILES notation for zinc;bis(2-acetyloxybenzoate);dihydrate?
The canonical SMILES for zinc;bis(2-acetyloxybenzoate);dihydrate is CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].O.O.[Zn+2].
What is the InChIKey of zinc;bis(2-acetyloxybenzoate);dihydrate?
The InChIKey is MVPOGDMZCXJAHG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O4.2H2O.Zn/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;/h2*2-5H,1H3,(H,11,12);2*1H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(2-acetyloxybenzoate);dihydrate?
zinc;bis(2-acetyloxybenzoate);dihydrate has a molecular weight of 459.72 g/mol, XLogP of -1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-acetyloxybenzoate);dihydrate is sourced from PubChem (CID 139063518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).