12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane

C15H20Br2O3 — CID 74000128

IUPAC12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane
SMILESCCC1OC2CC(C=C=CBr)OC2CC2OC1CC2Br
InChIInChI=1S/C15H20Br2O3/c1-2-11-14-7-10(17)12(20-14)8-15-13(19-11)6-9(18-15)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3
InChIKeyUUENBIBWOYMCPA-UHFFFAOYSA-N
MW408.13 g/mol
LogP3.70
Rot. Bonds2

About 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane

12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane (PubChem CID 74000128) has the molecular formula C15H20Br2O3 and a molecular weight of 408.13 g/mol. Its IUPAC name is 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane.

Molecular Properties

Compound Name12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane
PubChem CID74000128
Molecular FormulaC15H20Br2O3
Molecular Weight408.13 g/mol
Exact Mass405.98
IUPAC Name12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane
SMILESCCC1OC2CC(C=C=CBr)OC2CC2OC1CC2Br
InChIInChI=1S/C15H20Br2O3/c1-2-11-14-7-10(17)12(20-14)8-15-13(19-11)6-9(18-15)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3
InChIKeyUUENBIBWOYMCPA-UHFFFAOYSA-N
XLogP3.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane?
The IUPAC name of 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane (CID 74000128) is 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane.
What is the SMILES notation for 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane?
The canonical SMILES for 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane is CCC1OC2CC(C=C=CBr)OC2CC2OC1CC2Br.
What is the InChIKey of 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane?
The InChIKey is UUENBIBWOYMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O3/c1-2-11-14-7-10(17)12(20-14)8-15-13(19-11)6-9(18-15)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3.
What are the key properties of 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane?
12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane has a molecular weight of 408.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane is sourced from PubChem (CID 74000128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).