dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)

C50H88Mg2O10 — CID 139786878

IUPACdimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
SMILESCCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C25H46O5.2Mg/c2*1-2-3-20-30-21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23(25(28)29)22-24(26)27;;/h2*22H,2-21H2,1H3,(H,26,27)(H,28,29);;/q;;2*+2/p-4/b2*23-22-;;
InChIKeyXAMQSHZINWZBMF-OKYLJHOKSA-J
MW897.85 g/mol
LogP8.18
Rot. Bonds46

About dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)

dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) (PubChem CID 139786878) has the molecular formula C50H88Mg2O10 and a molecular weight of 897.85 g/mol. Its IUPAC name is dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate).

Molecular Properties

Compound Namedimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
PubChem CID139786878
Molecular FormulaC50H88Mg2O10
Molecular Weight897.85 g/mol
Exact Mass896.61
IUPAC Namedimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)
SMILESCCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2]
InChIInChI=1S/2C25H46O5.2Mg/c2*1-2-3-20-30-21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23(25(28)29)22-24(26)27;;/h2*22H,2-21H2,1H3,(H,26,27)(H,28,29);;/q;;2*+2/p-4/b2*23-22-;;
InChIKeyXAMQSHZINWZBMF-OKYLJHOKSA-J
XLogP8.18
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.85
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
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
11-butoxyundecanoate
CID 7614560
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
11-butoxyundecan-2-one
CID 175547866

Frequently Asked Questions

What is the IUPAC name of dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)?
The IUPAC name of dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) (CID 139786878) is dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate).
What is the SMILES notation for dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)?
The canonical SMILES for dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) is CCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCOCCCCCCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)?
The InChIKey is XAMQSHZINWZBMF-OKYLJHOKSA-J. The full InChI is InChI=1S/2C25H46O5.2Mg/c2*1-2-3-20-30-21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23(25(28)29)22-24(26)27;;/h2*22H,2-21H2,1H3,(H,26,27)(H,28,29);;/q;;2*+2/p-4/b2*23-22-;;.
What are the key properties of dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate)?
dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) has a molecular weight of 897.85 g/mol, XLogP of 8.18, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium bis((Z)-2-(17-butoxyheptadecyl)but-2-enedioate) is sourced from PubChem (CID 139786878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).