magnesium;pentoxymethylbenzene;bromide

C12H17BrMgO — CID 91655374

IUPACmagnesium;pentoxymethylbenzene;bromide
SMILESCCCCCOCc1c[c-]ccc1.[Br-].[Mg+2]
InChIInChI=1S/C12H17O.BrH.Mg/c1-2-3-7-10-13-11-12-8-5-4-6-9-12;;/h4-5,8-9H,2-3,7,10-11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJOTXBIBYPNKHJR-UHFFFAOYSA-M
MW281.48 g/mol
LogP-0.18
Rot. Bonds6

About magnesium;pentoxymethylbenzene;bromide

magnesium;pentoxymethylbenzene;bromide (PubChem CID 91655374) has the molecular formula C12H17BrMgO and a molecular weight of 281.48 g/mol. Its IUPAC name is magnesium;pentoxymethylbenzene;bromide.

Molecular Properties

Compound Namemagnesium;pentoxymethylbenzene;bromide
PubChem CID91655374
Molecular FormulaC12H17BrMgO
Molecular Weight281.48 g/mol
Exact Mass280.03
IUPAC Namemagnesium;pentoxymethylbenzene;bromide
SMILESCCCCCOCc1c[c-]ccc1.[Br-].[Mg+2]
InChIInChI=1S/C12H17O.BrH.Mg/c1-2-3-7-10-13-11-12-8-5-4-6-9-12;;/h4-5,8-9H,2-3,7,10-11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyJOTXBIBYPNKHJR-UHFFFAOYSA-M
XLogP-0.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

magnesium;3-methoxypropoxymethylbenzene;bromide
CID 91656942
azane;hexoxymethylbenzene
CID 174805489
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
butoxymethylbenzene;ethane
CID 145341806
4-(dodecoxymethyl)pyridine
CID 175554630
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
lithium;butoxymethylbenzene;hydride
CID 175482454
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689

Frequently Asked Questions

What is the IUPAC name of magnesium;pentoxymethylbenzene;bromide?
The IUPAC name of magnesium;pentoxymethylbenzene;bromide (CID 91655374) is magnesium;pentoxymethylbenzene;bromide.
What is the SMILES notation for magnesium;pentoxymethylbenzene;bromide?
The canonical SMILES for magnesium;pentoxymethylbenzene;bromide is CCCCCOCc1c[c-]ccc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;pentoxymethylbenzene;bromide?
The InChIKey is JOTXBIBYPNKHJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17O.BrH.Mg/c1-2-3-7-10-13-11-12-8-5-4-6-9-12;;/h4-5,8-9H,2-3,7,10-11H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;pentoxymethylbenzene;bromide?
magnesium;pentoxymethylbenzene;bromide has a molecular weight of 281.48 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;pentoxymethylbenzene;bromide is sourced from PubChem (CID 91655374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).