1-boronooctylboronic acid

C8H20B2O4 — CID 162767172

IUPAC1-boronooctylboronic acid
SMILESCCCCCCCC(B(O)O)B(O)O
InChIInChI=1S/C8H20B2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8,11-14H,2-7H2,1H3
InChIKeyUWAMZWQKIIRLLE-UHFFFAOYSA-N
MW201.87 g/mol
LogP0.20
Rot. Bonds8

About 1-boronooctylboronic acid

1-boronooctylboronic acid (PubChem CID 162767172) has the molecular formula C8H20B2O4 and a molecular weight of 201.87 g/mol. Its IUPAC name is 1-boronooctylboronic acid.

Molecular Properties

Compound Name1-boronooctylboronic acid
PubChem CID162767172
Molecular FormulaC8H20B2O4
Molecular Weight201.87 g/mol
Exact Mass202.15
IUPAC Name1-boronooctylboronic acid
SMILESCCCCCCCC(B(O)O)B(O)O
InChIInChI=1S/C8H20B2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8,11-14H,2-7H2,1H3
InChIKeyUWAMZWQKIIRLLE-UHFFFAOYSA-N
XLogP0.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.87
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromohexylboronic acid
CID 150147183
2-boronodecanoic acid
CID 151032724
9-polanylicosan-1-ol
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tetradecylboronic acid
CID 3528229
decane;dodecane-1,1-diol
CID 162011285
nonacosane-7,20-diol
CID 174949468
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851

Frequently Asked Questions

What is the IUPAC name of 1-boronooctylboronic acid?
The IUPAC name of 1-boronooctylboronic acid (CID 162767172) is 1-boronooctylboronic acid.
What is the SMILES notation for 1-boronooctylboronic acid?
The canonical SMILES for 1-boronooctylboronic acid is CCCCCCCC(B(O)O)B(O)O.
What is the InChIKey of 1-boronooctylboronic acid?
The InChIKey is UWAMZWQKIIRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20B2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8,11-14H,2-7H2,1H3.
What are the key properties of 1-boronooctylboronic acid?
1-boronooctylboronic acid has a molecular weight of 201.87 g/mol, XLogP of 0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-boronooctylboronic acid is sourced from PubChem (CID 162767172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).