magnesium bis(2-hexylbenzoate)

C26H34MgO4 — CID 70520345

IUPACmagnesium bis(2-hexylbenzoate)
SMILESCCCCCCc1ccccc1C(=O)[O-].CCCCCCc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C13H18O2.Mg/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,14,15);/q;;+2/p-2
InChIKeyYDELKIDEOHFBJL-UHFFFAOYSA-L
MW434.86 g/mol
LogP3.96
Rot. Bonds12

About magnesium bis(2-hexylbenzoate)

magnesium bis(2-hexylbenzoate) (PubChem CID 70520345) has the molecular formula C26H34MgO4 and a molecular weight of 434.86 g/mol. Its IUPAC name is magnesium bis(2-hexylbenzoate).

Molecular Properties

Compound Namemagnesium bis(2-hexylbenzoate)
PubChem CID70520345
Molecular FormulaC26H34MgO4
Molecular Weight434.86 g/mol
Exact Mass434.23
IUPAC Namemagnesium bis(2-hexylbenzoate)
SMILESCCCCCCc1ccccc1C(=O)[O-].CCCCCCc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/2C13H18O2.Mg/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,14,15);/q;;+2/p-2
InChIKeyYDELKIDEOHFBJL-UHFFFAOYSA-L
XLogP3.96
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(2-heptylbenzoate)
CID 101299904
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
barium(2+);bis(2-propylbenzoate)
CID 101299930
CID 101317916
CID 101317916
CID 101317976
CID 101317976
CID 101318072
CID 101318072

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-hexylbenzoate)?
The IUPAC name of magnesium bis(2-hexylbenzoate) (CID 70520345) is magnesium bis(2-hexylbenzoate).
What is the SMILES notation for magnesium bis(2-hexylbenzoate)?
The canonical SMILES for magnesium bis(2-hexylbenzoate) is CCCCCCc1ccccc1C(=O)[O-].CCCCCCc1ccccc1C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-hexylbenzoate)?
The InChIKey is YDELKIDEOHFBJL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H18O2.Mg/c2*1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15;/h2*6-7,9-10H,2-5,8H2,1H3,(H,14,15);/q;;+2/p-2.
What are the key properties of magnesium bis(2-hexylbenzoate)?
magnesium bis(2-hexylbenzoate) has a molecular weight of 434.86 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-hexylbenzoate) is sourced from PubChem (CID 70520345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).