17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C14H19BrO5 — CID 2724799

IUPAC17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H19BrO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10H2
InChIKeyGPKJNSIFVWMEEI-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.27
Rot. Bonds

About 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 2724799) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID2724799
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H19BrO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10H2
InChIKeyGPKJNSIFVWMEEI-UHFFFAOYSA-N
XLogP2.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 2724799) is 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is Brc1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is GPKJNSIFVWMEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10H2.
What are the key properties of 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 347.21 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 2724799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).