18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane

C23H43BrO10 — CID 10602935

IUPAC18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
SMILESBrCC1(OCCOCCOC2CCCCO2)COCCOCCOCCOCCOCCOC1
InChIInChI=1S/C23H43BrO10/c24-19-23(34-18-16-29-15-17-33-22-3-1-2-4-32-22)20-30-13-11-27-9-7-25-5-6-26-8-10-28-12-14-31-21-23/h22H,1-21H2
InChIKeyZGLQJEKOXZCBMC-UHFFFAOYSA-N
MW559.49 g/mol
LogP1.81
Rot. Bonds9

About 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane

18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane (PubChem CID 10602935) has the molecular formula C23H43BrO10 and a molecular weight of 559.49 g/mol. Its IUPAC name is 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane.

Molecular Properties

Compound Name18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
PubChem CID10602935
Molecular FormulaC23H43BrO10
Molecular Weight559.49 g/mol
Exact Mass558.20
IUPAC Name18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane
SMILESBrCC1(OCCOCCOC2CCCCO2)COCCOCCOCCOCCOCCOC1
InChIInChI=1S/C23H43BrO10/c24-19-23(34-18-16-29-15-17-33-22-3-1-2-4-32-22)20-30-13-11-27-9-7-25-5-6-26-8-10-28-12-14-31-21-23/h22H,1-21H2
InChIKeyZGLQJEKOXZCBMC-UHFFFAOYSA-N
XLogP1.81
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

21-(butoxymethyl)-21-[2-(oxan-2-yloxy)ethoxy]-1,4,7,10,13,16,19-heptaoxacyclodocosane
CID 10506912
2,12-dimethyl-2,12-bis[2-(oxan-2-yloxy)ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 11410911
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
2-[2-[2-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 10646224
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[2-(cyclopropylmethoxy)ethoxy]oxane
CID 66652846
2-[2-(4,4,4-trifluorobutoxy)ethoxy]oxane
CID 150396378
2-[2-(4-prop-2-ynoxybutoxy)ethoxy]oxane
CID 170636909
2-(12-bromododecoxy)oxane
CID 11078592

Frequently Asked Questions

What is the IUPAC name of 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane?
The IUPAC name of 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane (CID 10602935) is 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane.
What is the SMILES notation for 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane?
The canonical SMILES for 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane is BrCC1(OCCOCCOC2CCCCO2)COCCOCCOCCOCCOCCOC1.
What is the InChIKey of 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane?
The InChIKey is ZGLQJEKOXZCBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43BrO10/c24-19-23(34-18-16-29-15-17-33-22-3-1-2-4-32-22)20-30-13-11-27-9-7-25-5-6-26-8-10-28-12-14-31-21-23/h22H,1-21H2.
What are the key properties of 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane?
18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane has a molecular weight of 559.49 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(bromomethyl)-18-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-1,4,7,10,13,16-hexaoxacyclononadecane is sourced from PubChem (CID 10602935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).