calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)

C22H26CaO6 — CID 141091959

IUPACcalcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
SMILESCC(C)(C)Oc1ccccc1C(=O)[O-].CC(C)(C)Oc1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H14O3.Ca/c2*1-11(2,3)14-9-7-5-4-6-8(9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2
InChIKeyZDFSZKGARANYOX-UHFFFAOYSA-L
MW426.52 g/mol
LogP2.07
Rot. Bonds4

About calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)

calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate) (PubChem CID 141091959) has the molecular formula C22H26CaO6 and a molecular weight of 426.52 g/mol. Its IUPAC name is calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate).

Molecular Properties

Compound Namecalcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
PubChem CID141091959
Molecular FormulaC22H26CaO6
Molecular Weight426.52 g/mol
Exact Mass426.14
IUPAC Namecalcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
SMILESCC(C)(C)Oc1ccccc1C(=O)[O-].CC(C)(C)Oc1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H14O3.Ca/c2*1-11(2,3)14-9-7-5-4-6-8(9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2
InChIKeyZDFSZKGARANYOX-UHFFFAOYSA-L
XLogP2.07
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]benzamide
CID 23204949
2-(trifluoromethoxy)benzoate
CID 6933714
carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
2-methoxybenzoate;hydrochloride
CID 18793456
2-(4-tert-butylphenoxy)benzoate
CID 22015143
2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide
CID 29002040
calcium;2-acetyloxybenzoate;urea
CID 23618458
sodium 2-iodooxybenzoate
CID 23692012
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
2-propanoyloxybenzoate
CID 23200401

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)?
The IUPAC name of calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate) (CID 141091959) is calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate).
What is the SMILES notation for calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)?
The canonical SMILES for calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate) is CC(C)(C)Oc1ccccc1C(=O)[O-].CC(C)(C)Oc1ccccc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)?
The InChIKey is ZDFSZKGARANYOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H14O3.Ca/c2*1-11(2,3)14-9-7-5-4-6-8(9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)?
calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate) has a molecular weight of 426.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate) is sourced from PubChem (CID 141091959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).