2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol

C18H35BrO9 — CID 10719329

IUPAC2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol
SMILESOCCOC1(CBr)COCCOCCOCCOCCOCCOCCOC1
InChIInChI=1S/C18H35BrO9/c19-15-18(28-2-1-20)16-26-13-11-24-9-7-22-5-3-21-4-6-23-8-10-25-12-14-27-17-18/h20H,1-17H2
InChIKeyXYGKWZHOMPIXIQ-UHFFFAOYSA-N
MW475.37 g/mol
LogP0.26
Rot. Bonds4

About 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol

2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol (PubChem CID 10719329) has the molecular formula C18H35BrO9 and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol
PubChem CID10719329
Molecular FormulaC18H35BrO9
Molecular Weight475.37 g/mol
Exact Mass474.15
IUPAC Name2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol
SMILESOCCOC1(CBr)COCCOCCOCCOCCOCCOCCOC1
InChIInChI=1S/C18H35BrO9/c19-15-18(28-2-1-20)16-26-13-11-24-9-7-22-5-3-21-4-6-23-8-10-25-12-14-27-17-18/h20H,1-17H2
InChIKeyXYGKWZHOMPIXIQ-UHFFFAOYSA-N
XLogP0.26
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-(aminomethyl)oxolan-3-yl]oxyethanol
CID 124681348
18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
CID 10602935
2-[3-(trifluoromethyl)oxolan-3-yl]oxyethanol
CID 166516980
4-(bromomethyl)-4-pentoxyoxane
CID 114773694
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270
4-(bromomethyl)-4-(3-methoxy-3-methylbutoxy)oxane
CID 106666883
2-(3-ethynyloxetan-3-yl)oxyethanol
CID 162406277
2,12-bis(bromomethyl)-2,12-dimethyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 102587971
1,4-dioxane;2-[(2-methylpropan-2-yl)oxy]ethanol
CID 68830472
(3-ethoxyoxolan-3-yl)methanesulfinic acid
CID 115019891
bis(ethane-1,2-diol);oxirane;hydrate
CID 174814355
N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120762790

Frequently Asked Questions

What is the IUPAC name of 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol?
The IUPAC name of 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol (CID 10719329) is 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol.
What is the SMILES notation for 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol?
The canonical SMILES for 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol is OCCOC1(CBr)COCCOCCOCCOCCOCCOCCOC1.
What is the InChIKey of 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol?
The InChIKey is XYGKWZHOMPIXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrO9/c19-15-18(28-2-1-20)16-26-13-11-24-9-7-22-5-3-21-4-6-23-8-10-25-12-14-27-17-18/h20H,1-17H2.
What are the key properties of 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol?
2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol has a molecular weight of 475.37 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[21-(bromomethyl)-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]oxy]ethanol is sourced from PubChem (CID 10719329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).