magnesium 4-tert-butylbenzoate

C11H13MgO2+ — CID 21117899

IUPACmagnesium 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/C11H14O2.Mg/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3,(H,12,13);/q;+2/p-1
InChIKeyZMZXWEVWHVXRPG-UHFFFAOYSA-M
MW201.53 g/mol
LogP0.97
Rot. Bonds1

About magnesium 4-tert-butylbenzoate

magnesium 4-tert-butylbenzoate (PubChem CID 21117899) has the molecular formula C11H13MgO2+ and a molecular weight of 201.53 g/mol. Its IUPAC name is magnesium 4-tert-butylbenzoate.

Molecular Properties

Compound Namemagnesium 4-tert-butylbenzoate
PubChem CID21117899
Molecular FormulaC11H13MgO2+
Molecular Weight201.53 g/mol
Exact Mass201.08
IUPAC Namemagnesium 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/C11H14O2.Mg/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3,(H,12,13);/q;+2/p-1
InChIKeyZMZXWEVWHVXRPG-UHFFFAOYSA-M
XLogP0.97
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.53
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
magnesium;4-tert-butylbenzoate;2-methylbenzoate
CID 139776213
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
azanium;sodium;terephthalate
CID 18352242
3,5-ditert-butylbenzoate
CID 6951692

Frequently Asked Questions

What is the IUPAC name of magnesium 4-tert-butylbenzoate?
The IUPAC name of magnesium 4-tert-butylbenzoate (CID 21117899) is magnesium 4-tert-butylbenzoate.
What is the SMILES notation for magnesium 4-tert-butylbenzoate?
The canonical SMILES for magnesium 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)[O-])cc1.[Mg+2].
What is the InChIKey of magnesium 4-tert-butylbenzoate?
The InChIKey is ZMZXWEVWHVXRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O2.Mg/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3,(H,12,13);/q;+2/p-1.
What are the key properties of magnesium 4-tert-butylbenzoate?
magnesium 4-tert-butylbenzoate has a molecular weight of 201.53 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 4-tert-butylbenzoate is sourced from PubChem (CID 21117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).