1-bromohexylboronic acid

C6H14BBrO2 — CID 150147183

IUPAC1-bromohexylboronic acid
SMILESCCCCCC(Br)B(O)O
InChIInChI=1S/C6H14BBrO2/c1-2-3-4-5-6(8)7(9)10/h6,9-10H,2-5H2,1H3
InChIKeyFEMPEHAKBDCGHD-UHFFFAOYSA-N
MW208.89 g/mol
LogP1.34
Rot. Bonds5

About 1-bromohexylboronic acid

1-bromohexylboronic acid (PubChem CID 150147183) has the molecular formula C6H14BBrO2 and a molecular weight of 208.89 g/mol. Its IUPAC name is 1-bromohexylboronic acid.

Molecular Properties

Compound Name1-bromohexylboronic acid
PubChem CID150147183
Molecular FormulaC6H14BBrO2
Molecular Weight208.89 g/mol
Exact Mass208.03
IUPAC Name1-bromohexylboronic acid
SMILESCCCCCC(Br)B(O)O
InChIInChI=1S/C6H14BBrO2/c1-2-3-4-5-6(8)7(9)10/h6,9-10H,2-5H2,1H3
InChIKeyFEMPEHAKBDCGHD-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.89
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162767172
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CID 174949468
(7R)-hexatriacontan-7-ol
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icosan-9-ol
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tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
12-bromodotriacontane
CID 122613066
tetratetracontan-22-ol
CID 91434437

Frequently Asked Questions

What is the IUPAC name of 1-bromohexylboronic acid?
The IUPAC name of 1-bromohexylboronic acid (CID 150147183) is 1-bromohexylboronic acid.
What is the SMILES notation for 1-bromohexylboronic acid?
The canonical SMILES for 1-bromohexylboronic acid is CCCCCC(Br)B(O)O.
What is the InChIKey of 1-bromohexylboronic acid?
The InChIKey is FEMPEHAKBDCGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BBrO2/c1-2-3-4-5-6(8)7(9)10/h6,9-10H,2-5H2,1H3.
What are the key properties of 1-bromohexylboronic acid?
1-bromohexylboronic acid has a molecular weight of 208.89 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexylboronic acid is sourced from PubChem (CID 150147183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).