dimagnesium bis((Z)-2-nonylbut-2-enedioate)

C26H40Mg2O8 — CID 158045623

IUPACdimagnesium bis((Z)-2-nonylbut-2-enedioate)
SMILESCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C13H22O4.2Mg/c2*1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15;;/h2*10H,2-9H2,1H3,(H,14,15)(H,16,17);;/q;;2*+2/p-4/b2*11-10-;;
InChIKeyWDJPHTCJSSHWCL-SMLRXQOISA-J
MW529.21 g/mol
LogP0.34
Rot. Bonds20

About dimagnesium bis((Z)-2-nonylbut-2-enedioate)

dimagnesium bis((Z)-2-nonylbut-2-enedioate) (PubChem CID 158045623) has the molecular formula C26H40Mg2O8 and a molecular weight of 529.21 g/mol. Its IUPAC name is dimagnesium bis((Z)-2-nonylbut-2-enedioate).

Molecular Properties

Compound Namedimagnesium bis((Z)-2-nonylbut-2-enedioate)
PubChem CID158045623
Molecular FormulaC26H40Mg2O8
Molecular Weight529.21 g/mol
Exact Mass528.24
IUPAC Namedimagnesium bis((Z)-2-nonylbut-2-enedioate)
SMILESCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C13H22O4.2Mg/c2*1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15;;/h2*10H,2-9H2,1H3,(H,14,15)(H,16,17);;/q;;2*+2/p-4/b2*11-10-;;
InChIKeyWDJPHTCJSSHWCL-SMLRXQOISA-J
XLogP0.34
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
(E)-2-butylbut-2-enedioate
CID 135080629
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
CID 139786878
disodium;(E)-2-octadecanoylbut-2-enedioate
CID 87703910
potassium (Z)-3-chlorooct-2-enoate
CID 101279412

Frequently Asked Questions

What is the IUPAC name of dimagnesium bis((Z)-2-nonylbut-2-enedioate)?
The IUPAC name of dimagnesium bis((Z)-2-nonylbut-2-enedioate) (CID 158045623) is dimagnesium bis((Z)-2-nonylbut-2-enedioate).
What is the SMILES notation for dimagnesium bis((Z)-2-nonylbut-2-enedioate)?
The canonical SMILES for dimagnesium bis((Z)-2-nonylbut-2-enedioate) is CCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium bis((Z)-2-nonylbut-2-enedioate)?
The InChIKey is WDJPHTCJSSHWCL-SMLRXQOISA-J. The full InChI is InChI=1S/2C13H22O4.2Mg/c2*1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15;;/h2*10H,2-9H2,1H3,(H,14,15)(H,16,17);;/q;;2*+2/p-4/b2*11-10-;;.
What are the key properties of dimagnesium bis((Z)-2-nonylbut-2-enedioate)?
dimagnesium bis((Z)-2-nonylbut-2-enedioate) has a molecular weight of 529.21 g/mol, XLogP of 0.34, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium bis((Z)-2-nonylbut-2-enedioate) is sourced from PubChem (CID 158045623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).