[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid

C7H12BBrO2 — CID 11074869

IUPAC[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid
SMILESC=C(C)CC/C(Br)=C/B(O)O
InChIInChI=1S/C7H12BBrO2/c1-6(2)3-4-7(9)5-8(10)11/h5,10-11H,1,3-4H2,2H3/b7-5-
InChIKeyWOUYYCYNRCLPGA-ALCCZGGFSA-N
MW218.89 g/mol
LogP1.63
Rot. Bonds4

About [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid

[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid (PubChem CID 11074869) has the molecular formula C7H12BBrO2 and a molecular weight of 218.89 g/mol. Its IUPAC name is [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid.

Molecular Properties

Compound Name[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid
PubChem CID11074869
Molecular FormulaC7H12BBrO2
Molecular Weight218.89 g/mol
Exact Mass218.01
IUPAC Name[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid
SMILESC=C(C)CC/C(Br)=C/B(O)O
InChIInChI=1S/C7H12BBrO2/c1-6(2)3-4-7(9)5-8(10)11/h5,10-11H,1,3-4H2,2H3/b7-5-
InChIKeyWOUYYCYNRCLPGA-ALCCZGGFSA-N
XLogP1.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.89
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid?
The IUPAC name of [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid (CID 11074869) is [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid.
What is the SMILES notation for [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid?
The canonical SMILES for [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid is C=C(C)CC/C(Br)=C/B(O)O.
What is the InChIKey of [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid?
The InChIKey is WOUYYCYNRCLPGA-ALCCZGGFSA-N. The full InChI is InChI=1S/C7H12BBrO2/c1-6(2)3-4-7(9)5-8(10)11/h5,10-11H,1,3-4H2,2H3/b7-5-.
What are the key properties of [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid?
[(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid has a molecular weight of 218.89 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-2-bromo-5-methylhexa-1,5-dienyl]boronic acid is sourced from PubChem (CID 11074869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).