magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide

C26H40BBrMgO6 — CID 159121893

IUPACmagnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide
SMILESCC.CC.CC(C)(C)OC(=O)c1c[c-]ccc1.CC(C)(C)OC(=O)c1cccc(B(O)O)c1.[Br-].[Mg+2]
InChIInChI=1S/C11H15BO4.C11H13O2.2C2H6.BrH.Mg/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-11(2,3)13-10(12)9-7-5-4-6-8-9;2*1-2;;/h4-7,14-15H,1-3H3;4-5,7-8H,1-3H3;2*1-2H3;1H;/q;-1;;;;+2/p-1
InChIKeyBKIJHEOTRGZTHU-UHFFFAOYSA-M
MW563.62 g/mol
LogP1.44
Rot. Bonds3

About magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide

magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide (PubChem CID 159121893) has the molecular formula C26H40BBrMgO6 and a molecular weight of 563.62 g/mol. Its IUPAC name is magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide.

Molecular Properties

Compound Namemagnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide
PubChem CID159121893
Molecular FormulaC26H40BBrMgO6
Molecular Weight563.62 g/mol
Exact Mass562.20
IUPAC Namemagnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide
SMILESCC.CC.CC(C)(C)OC(=O)c1c[c-]ccc1.CC(C)(C)OC(=O)c1cccc(B(O)O)c1.[Br-].[Mg+2]
InChIInChI=1S/C11H15BO4.C11H13O2.2C2H6.BrH.Mg/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-11(2,3)13-10(12)9-7-5-4-6-8-9;2*1-2;;/h4-7,14-15H,1-3H3;4-5,7-8H,1-3H3;2*1-2H3;1H;/q;-1;;;;+2/p-1
InChIKeyBKIJHEOTRGZTHU-UHFFFAOYSA-M
XLogP1.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
zinc methyl benzoate
CID 15977761
methyl benzoate;yttrium
CID 58542569
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide?
The IUPAC name of magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide (CID 159121893) is magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide.
What is the SMILES notation for magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide?
The canonical SMILES for magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide is CC.CC.CC(C)(C)OC(=O)c1c[c-]ccc1.CC(C)(C)OC(=O)c1cccc(B(O)O)c1.[Br-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide?
The InChIKey is BKIJHEOTRGZTHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15BO4.C11H13O2.2C2H6.BrH.Mg/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-11(2,3)13-10(12)9-7-5-4-6-8-9;2*1-2;;/h4-7,14-15H,1-3H3;4-5,7-8H,1-3H3;2*1-2H3;1H;/q;-1;;;;+2/p-1.
What are the key properties of magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide?
magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide has a molecular weight of 563.62 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl benzoate;ethane;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid;bromide is sourced from PubChem (CID 159121893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).