3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane

C32H60Br2O3 — CID 57288938

IUPAC3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane
SMILESBrCCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCCBr
InChIInChI=1S/C32H60Br2O3/c33-25-17-13-9-5-1-3-7-11-15-21-29-23-19-27-35-31(29)37-32-30(24-20-28-36-32)22-16-12-8-4-2-6-10-14-18-26-34/h29-32H,1-28H2
InChIKeyYZYILPWTHSLUOW-UHFFFAOYSA-N
MW652.64 g/mol
LogP11.10
Rot. Bonds24

About 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane

3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane (PubChem CID 57288938) has the molecular formula C32H60Br2O3 and a molecular weight of 652.64 g/mol. Its IUPAC name is 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane.

Molecular Properties

Compound Name3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane
PubChem CID57288938
Molecular FormulaC32H60Br2O3
Molecular Weight652.64 g/mol
Exact Mass650.29
IUPAC Name3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane
SMILESBrCCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCCBr
InChIInChI=1S/C32H60Br2O3/c33-25-17-13-9-5-1-3-7-11-15-21-29-23-19-27-35-31(29)37-32-30(24-20-28-36-32)22-16-12-8-4-2-6-10-14-18-26-34/h29-32H,1-28H2
InChIKeyYZYILPWTHSLUOW-UHFFFAOYSA-N
XLogP11.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[(Z)-10-fluorodec-3-enyl]-2-[3-[(Z)-10-fluorodec-3-enyl]oxan-2-yl]oxyoxane
CID 70505907
3-prop-2-ynyl-2-(3-prop-2-ynyloxan-2-yl)oxyoxane
CID 88821575
2-(3-bromopropyl)oxolane
CID 15783712
(2R,3S)-2-octyl-3-pentyloxane
CID 20849211
2-(12-bromododecoxy)oxane
CID 11078592
4-[(2S,3R)-2-methoxyoxan-3-yl]-2-methylbutan-2-ol
CID 10420393
N-(5-bromopentyl)-2-(oxolan-2-yl)acetamide
CID 107321758
2-(6-bromohexyl)morpholine
CID 175195484
5-(oxolan-2-yl)pentanamide
CID 67128385
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-tetradecyloxolane
CID 10683364
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104

Frequently Asked Questions

What is the IUPAC name of 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane?
The IUPAC name of 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane (CID 57288938) is 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane.
What is the SMILES notation for 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane?
The canonical SMILES for 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane is BrCCCCCCCCCCCC1CCCOC1OC1OCCCC1CCCCCCCCCCCBr.
What is the InChIKey of 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane?
The InChIKey is YZYILPWTHSLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60Br2O3/c33-25-17-13-9-5-1-3-7-11-15-21-29-23-19-27-35-31(29)37-32-30(24-20-28-36-32)22-16-12-8-4-2-6-10-14-18-26-34/h29-32H,1-28H2.
What are the key properties of 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane?
3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane has a molecular weight of 652.64 g/mol, XLogP of 11.10, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-bromoundecyl)-2-[3-(11-bromoundecyl)oxan-2-yl]oxyoxane is sourced from PubChem (CID 57288938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).