magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate

C18H28MgO10 — CID 174812330

IUPACmagnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=CC(=O)C(O)COC(=O)C(C)(C)COC(=O)C(=C)C.O=C(O)CCC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C14H20O6.C4H6O4.Mg.2H/c1-6-10(15)11(16)7-19-13(18)14(4,5)8-20-12(17)9(2)3;5-3(6)1-2-4(7)8;;;/h6,11,16H,1-2,7-8H2,3-5H3;1-2H2,(H,5,6)(H,7,8);;;/q;;+2;2*-1
InChIKeyOASDDUCNAKYSNS-UHFFFAOYSA-N
MW428.72 g/mol
LogP0.57
Rot. Bonds11

About magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate

magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 174812330) has the molecular formula C18H28MgO10 and a molecular weight of 428.72 g/mol. Its IUPAC name is magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Namemagnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
PubChem CID174812330
Molecular FormulaC18H28MgO10
Molecular Weight428.72 g/mol
Exact Mass428.15
IUPAC Namemagnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=CC(=O)C(O)COC(=O)C(C)(C)COC(=O)C(=C)C.O=C(O)CCC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C14H20O6.C4H6O4.Mg.2H/c1-6-10(15)11(16)7-19-13(18)14(4,5)8-20-12(17)9(2)3;5-3(6)1-2-4(7)8;;;/h6,11,16H,1-2,7-8H2,3-5H3;1-2H2,(H,5,6)(H,7,8);;;/q;;+2;2*-1
InChIKeyOASDDUCNAKYSNS-UHFFFAOYSA-N
XLogP0.57
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.72
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate (CID 174812330) is magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate is C=CC(=O)C(O)COC(=O)C(C)(C)COC(=O)C(=C)C.O=C(O)CCC(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is OASDDUCNAKYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6.C4H6O4.Mg.2H/c1-6-10(15)11(16)7-19-13(18)14(4,5)8-20-12(17)9(2)3;5-3(6)1-2-4(7)8;;;/h6,11,16H,1-2,7-8H2,3-5H3;1-2H2,(H,5,6)(H,7,8);;;/q;;+2;2*-1.
What are the key properties of magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate?
magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 428.72 g/mol, XLogP of 0.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;butanedioic acid;hydride;(2-hydroxy-3-oxopent-4-enyl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 174812330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).