magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride

C13H18MgO4 — CID 174967969

IUPACmagnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
SMILESCC(C)(C)c1ccc(C(C(=O)O)C(=O)O)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C13H16O4.Mg.2H/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17;;;/h4-7,10H,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1
InChIKeyPKVJQMVVUVHEII-UHFFFAOYSA-N
MW262.59 g/mol
LogP2.08
Rot. Bonds3

About magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride

magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride (PubChem CID 174967969) has the molecular formula C13H18MgO4 and a molecular weight of 262.59 g/mol. Its IUPAC name is magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride.

Molecular Properties

Compound Namemagnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
PubChem CID174967969
Molecular FormulaC13H18MgO4
Molecular Weight262.59 g/mol
Exact Mass262.11
IUPAC Namemagnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
SMILESCC(C)(C)c1ccc(C(C(=O)O)C(=O)O)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C13H16O4.Mg.2H/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17;;;/h4-7,10H,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1
InChIKeyPKVJQMVVUVHEII-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.59
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
2-(4-tert-butylphenyl)-5-oxohexanoic acid
CID 70455282
3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
CID 116946848
2,2-bis(4-tert-butylphenyl)acetaldehyde
CID 19958795
3-(4-tert-butylphenyl)-3-chloropropanoic acid
CID 82366777
3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
CID 11838820

Frequently Asked Questions

What is the IUPAC name of magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride?
The IUPAC name of magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride (CID 174967969) is magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride.
What is the SMILES notation for magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride?
The canonical SMILES for magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride is CC(C)(C)c1ccc(C(C(=O)O)C(=O)O)cc1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride?
The InChIKey is PKVJQMVVUVHEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.Mg.2H/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17;;;/h4-7,10H,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1.
What are the key properties of magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride?
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride has a molecular weight of 262.59 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride is sourced from PubChem (CID 174967969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).