calcium bis(2-acetyloxybenzoate)

C18H14CaO8 — CID 6247

IUPACcalcium bis(2-acetyloxybenzoate)
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H8O4.Ca/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
InChIKeyKRALOLGXHLZTCW-UHFFFAOYSA-L
MW398.38 g/mol
LogP-0.43
Rot. Bonds4

About calcium bis(2-acetyloxybenzoate)

calcium bis(2-acetyloxybenzoate) (PubChem CID 6247) has the molecular formula C18H14CaO8 and a molecular weight of 398.38 g/mol. Its IUPAC name is calcium bis(2-acetyloxybenzoate).

Molecular Properties

Compound Namecalcium bis(2-acetyloxybenzoate)
PubChem CID6247
Molecular FormulaC18H14CaO8
Molecular Weight398.38 g/mol
Exact Mass398.03
IUPAC Namecalcium bis(2-acetyloxybenzoate)
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H8O4.Ca/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
InChIKeyKRALOLGXHLZTCW-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 ≤ 500398.38
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 calcium bis(2-acetyloxybenzoate)?
The IUPAC name of calcium bis(2-acetyloxybenzoate) (CID 6247) is calcium bis(2-acetyloxybenzoate).
What is the SMILES notation for calcium bis(2-acetyloxybenzoate)?
The canonical SMILES for calcium bis(2-acetyloxybenzoate) is CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-acetyloxybenzoate)?
The InChIKey is KRALOLGXHLZTCW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O4.Ca/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 calcium bis(2-acetyloxybenzoate)?
calcium bis(2-acetyloxybenzoate) has a molecular weight of 398.38 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 calcium bis(2-acetyloxybenzoate) is sourced from PubChem (CID 6247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).