magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid

C40H79MgNaO6 — CID 173015394

IUPACmagnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.[H-].[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C22H40O4.C18H36O2.Mg.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;/h18-19H,2-17,20H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);;;;;/q;;+2;+1;3*-1
InChIKeyYWIRVAOBHQXOSX-UHFFFAOYSA-N
MW703.36 g/mol
LogP9.73
Rot. Bonds35

About magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid

magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid (PubChem CID 173015394) has the molecular formula C40H79MgNaO6 and a molecular weight of 703.36 g/mol. Its IUPAC name is magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namemagnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid
PubChem CID173015394
Molecular FormulaC40H79MgNaO6
Molecular Weight703.36 g/mol
Exact Mass702.56
IUPAC Namemagnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.[H-].[H-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C22H40O4.C18H36O2.Mg.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;/h18-19H,2-17,20H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);;;;;/q;;+2;+1;3*-1
InChIKeyYWIRVAOBHQXOSX-UHFFFAOYSA-N
XLogP9.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.36
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
disodium;(Z)-4-hexadecoxy-4-oxobut-2-enoic acid;carbonate
CID 174686374
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid?
The IUPAC name of magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid (CID 173015394) is magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid?
The canonical SMILES for magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.[H-].[H-].[H-].[Mg+2].[Na+].
What is the InChIKey of magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid?
The InChIKey is YWIRVAOBHQXOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4.C18H36O2.Mg.Na.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;/h18-19H,2-17,20H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);;;;;/q;;+2;+1;3*-1.
What are the key properties of magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid?
magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid has a molecular weight of 703.36 g/mol, XLogP of 9.73, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173015394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).