magnesium bis(2-acetyloxybenzoate)

C18H14MgO8 — CID 8591

IUPACmagnesium bis(2-acetyloxybenzoate)
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C9H8O4.Mg/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2*2-5H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyRBLKLJDYAHZCFW-UHFFFAOYSA-L
MW382.61 g/mol
LogP-0.43
Rot. Bonds4

About magnesium bis(2-acetyloxybenzoate)

magnesium bis(2-acetyloxybenzoate) (PubChem CID 8591) has the molecular formula C18H14MgO8 and a molecular weight of 382.61 g/mol. Its IUPAC name is magnesium bis(2-acetyloxybenzoate).

Molecular Properties

Compound Namemagnesium bis(2-acetyloxybenzoate)
PubChem CID8591
Molecular FormulaC18H14MgO8
Molecular Weight382.61 g/mol
Exact Mass382.05
IUPAC Namemagnesium bis(2-acetyloxybenzoate)
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C9H8O4.Mg/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2*2-5H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyRBLKLJDYAHZCFW-UHFFFAOYSA-L
XLogP-0.43
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-acetyloxybenzoate)?
The IUPAC name of magnesium bis(2-acetyloxybenzoate) (CID 8591) is magnesium bis(2-acetyloxybenzoate).
What is the SMILES notation for magnesium bis(2-acetyloxybenzoate)?
The canonical SMILES for magnesium bis(2-acetyloxybenzoate) is CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-acetyloxybenzoate)?
The InChIKey is RBLKLJDYAHZCFW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O4.Mg/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2*2-5H,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of magnesium bis(2-acetyloxybenzoate)?
magnesium bis(2-acetyloxybenzoate) has a molecular weight of 382.61 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-acetyloxybenzoate) is sourced from PubChem (CID 8591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).