magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide

C13H17BrMgO2 — CID 14238760

IUPACmagnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide
SMILESCC1(C)COC(C)(c2cc[c-]cc2)OC1.[Br-].[Mg+2]
InChIInChI=1S/C13H17O2.BrH.Mg/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11;;/h5-8H,9-10H2,1-3H3;1H;/q-1;;+2/p-1
InChIKeyOGNWOLVFPDPLKH-UHFFFAOYSA-M
MW309.49 g/mol
LogP-0.64
Rot. Bonds1

About magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide

magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide (PubChem CID 14238760) has the molecular formula C13H17BrMgO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide.

Molecular Properties

Compound Namemagnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide
PubChem CID14238760
Molecular FormulaC13H17BrMgO2
Molecular Weight309.49 g/mol
Exact Mass308.03
IUPAC Namemagnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide
SMILESCC1(C)COC(C)(c2cc[c-]cc2)OC1.[Br-].[Mg+2]
InChIInChI=1S/C13H17O2.BrH.Mg/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11;;/h5-8H,9-10H2,1-3H3;1H;/q-1;;+2/p-1
InChIKeyOGNWOLVFPDPLKH-UHFFFAOYSA-M
XLogP-0.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Magnesium bromide 4-(1,3-dioxan-2-yl)benzen-1-ide (1/1/1)
CID 12725108
Magnesium bromide 2-(1,3-dioxan-2-yl)benzen-1-ide (1/1/1)
CID 24722693
2-[(E)-hex-1-enyl]-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-ene
CID 10421105
Lithium 2-methyl-2-phenyl-1,3-dioxane
CID 134861314
Magnesium;5,5-dimethyl-2-phenyl-1,3-dioxane;bromide
CID 15043084
3-(1,3-Dioxan-2-yl)phenylmagnesium bromide 0.25 M in Tetrahydrofuran
CID 24722694
3-(1,3-Dioxan-2-yl)-4-methoxyphenylmagnesium bromide 0.25 M in Tetrahydrofuran
CID 24722698
Magnesium bromide 3-(1,3-dioxan-2-yl)benzen-1-ide (1/1/1)
CID 24939823
Magnesium;2-phenyl-1,3-dioxane;bromide
CID 54741219
C10H11BrMgO2
CID 54742406
2-(4,8-Dimethylnona-1,3,7-trienyl)-2,5-dimethyl-1,3-dioxane
CID 90238481
2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane
CID 90238841

Frequently Asked Questions

What is the IUPAC name of magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide?
The IUPAC name of magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide (CID 14238760) is magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide.
What is the SMILES notation for magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide?
The canonical SMILES for magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide is CC1(C)COC(C)(c2cc[c-]cc2)OC1.[Br-].[Mg+2].
What is the InChIKey of magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide?
The InChIKey is OGNWOLVFPDPLKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17O2.BrH.Mg/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11;;/h5-8H,9-10H2,1-3H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide?
magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide has a molecular weight of 309.49 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2,5,5-trimethyl-2-phenyl-1,3-dioxane;bromide is sourced from PubChem (CID 14238760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).