magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide

C10H17BrMgO6 — CID 102020589

IUPACmagnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide
SMILESCC(C)OC(=O)C([O-])C(O)C(=O)OC(C)C.[Br-].[Mg+2]
InChIInChI=1S/C10H17O6.BrH.Mg/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4;;/h5-8,11H,1-4H3;1H;/q-1;;+2/p-1
InChIKeyXTGXUKISMAWKRT-UHFFFAOYSA-M
MW337.45 g/mol
LogP-4.40
Rot. Bonds5

About magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide

magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide (PubChem CID 102020589) has the molecular formula C10H17BrMgO6 and a molecular weight of 337.45 g/mol. Its IUPAC name is magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide.

Molecular Properties

Compound Namemagnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide
PubChem CID102020589
Molecular FormulaC10H17BrMgO6
Molecular Weight337.45 g/mol
Exact Mass336.01
IUPAC Namemagnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide
SMILESCC(C)OC(=O)C([O-])C(O)C(=O)OC(C)C.[Br-].[Mg+2]
InChIInChI=1S/C10H17O6.BrH.Mg/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4;;/h5-8,11H,1-4H3;1H;/q-1;;+2/p-1
InChIKeyXTGXUKISMAWKRT-UHFFFAOYSA-M
XLogP-4.40
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 5-4.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
propan-2-yl (Z,2S,3S)-2-hydroxy-3-methylhex-4-enoate
CID 23256461
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2R,3R)-2-amino-3-hydroxybutanoate;hydrochloride
CID 122539225
propan-2-yl (2R)-2-hydroxy-2-[(1R)-1-hydroxy-2-oxo-2-propan-2-yloxyethyl]sulfanylacetate
CID 129391094
dipropan-2-yl 2,2-dichloro-3-hydroxybutanedioate
CID 139631018
dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
CID 113360243

Frequently Asked Questions

What is the IUPAC name of magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide?
The IUPAC name of magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide (CID 102020589) is magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide.
What is the SMILES notation for magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide?
The canonical SMILES for magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide is CC(C)OC(=O)C([O-])C(O)C(=O)OC(C)C.[Br-].[Mg+2].
What is the InChIKey of magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide?
The InChIKey is XTGXUKISMAWKRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17O6.BrH.Mg/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4;;/h5-8,11H,1-4H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide?
magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide has a molecular weight of 337.45 g/mol, XLogP of -4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide is sourced from PubChem (CID 102020589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).