18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene

C40H76Br2O3 — CID 163287668

IUPAC18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
SMILESCCOC(CCC=CCCCCCCCCCCCCCBr)OC(CCC=CCCCCCCCCCCCCCBr)OCC
InChIInChI=1S/C40H76Br2O3/c1-3-43-39(35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41)45-40(44-4-2)36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42/h23-24,27-28,39-40H,3-22,25-26,29-38H2,1-2H3
InChIKeyMSWXMGLYZZXDDG-UHFFFAOYSA-N
MW764.85 g/mol
LogP14.55
Rot. Bonds38

About 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene

18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene (PubChem CID 163287668) has the molecular formula C40H76Br2O3 and a molecular weight of 764.85 g/mol. Its IUPAC name is 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene.

Molecular Properties

Compound Name18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
PubChem CID163287668
Molecular FormulaC40H76Br2O3
Molecular Weight764.85 g/mol
Exact Mass762.42
IUPAC Name18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
SMILESCCOC(CCC=CCCCCCCCCCCCCCBr)OC(CCC=CCCCCCCCCCCCCCBr)OCC
InChIInChI=1S/C40H76Br2O3/c1-3-43-39(35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41)45-40(44-4-2)36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42/h23-24,27-28,39-40H,3-22,25-26,29-38H2,1-2H3
InChIKeyMSWXMGLYZZXDDG-UHFFFAOYSA-N
XLogP14.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 514.55
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
CID 163287739
1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
CID 163287899
1-ethoxy-1-(1-ethoxy-11-iodoundec-4-enoxy)-11-iodoundec-4-ene
CID 163287699
14-chloro-1-(14-chloro-1-ethoxytetradec-4-enoxy)-1-ethoxytetradec-4-ene
CID 163288002
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
16-bromo-1,1-diethoxyhexadecane
CID 88601641
16,16-diethoxyhexadec-3-ene
CID 91492223
(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350331
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
1,25-dibromopentacos-12-ene
CID 168864699
4-bromo-1,1-diethoxybutane
CID 568500
(E)-15-bromopentadec-5-ene
CID 14309355

Frequently Asked Questions

What is the IUPAC name of 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene?
The IUPAC name of 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene (CID 163287668) is 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene.
What is the SMILES notation for 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene?
The canonical SMILES for 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene is CCOC(CCC=CCCCCCCCCCCCCCBr)OC(CCC=CCCCCCCCCCCCCCBr)OCC.
What is the InChIKey of 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene?
The InChIKey is MSWXMGLYZZXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76Br2O3/c1-3-43-39(35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41)45-40(44-4-2)36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42/h23-24,27-28,39-40H,3-22,25-26,29-38H2,1-2H3.
What are the key properties of 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene?
18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene has a molecular weight of 764.85 g/mol, XLogP of 14.55, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene is sourced from PubChem (CID 163287668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).