octadecylboronic acid

C18H39BO2 — CID 521161

IUPACoctadecylboronic acid
SMILESCCCCCCCCCCCCCCCCCCB(O)O
InChIInChI=1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3
InChIKeyHGDBMZFQJKWYNK-UHFFFAOYSA-N
MW298.32 g/mol
LogP5.72
Rot. Bonds17

About octadecylboronic acid

octadecylboronic acid (PubChem CID 521161) has the molecular formula C18H39BO2 and a molecular weight of 298.32 g/mol. Its IUPAC name is octadecylboronic acid.

Molecular Properties

Compound Nameoctadecylboronic acid
PubChem CID521161
Molecular FormulaC18H39BO2
Molecular Weight298.32 g/mol
Exact Mass298.30
IUPAC Nameoctadecylboronic acid
SMILESCCCCCCCCCCCCCCCCCCB(O)O
InChIInChI=1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3
InChIKeyHGDBMZFQJKWYNK-UHFFFAOYSA-N
XLogP5.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.32
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octadecylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecylboronic acid
CID 3528229
CID 158911763
CID 158911763
CID 131878919
CID 131878919
tri(nonyl)borane
CID 12793706
CID 156634462
CID 156634462
CID 156634460
CID 156634460
(3-hexyl-3-methylnonyl)boronic acid
CID 174090201
methanol;undecane
CID 161373911
heptyl(dimethyl)borane
CID 123843147
CID 161246447
CID 161246447
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of octadecylboronic acid?
The IUPAC name of octadecylboronic acid (CID 521161) is octadecylboronic acid.
What is the SMILES notation for octadecylboronic acid?
The canonical SMILES for octadecylboronic acid is CCCCCCCCCCCCCCCCCCB(O)O.
What is the InChIKey of octadecylboronic acid?
The InChIKey is HGDBMZFQJKWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3.
What are the key properties of octadecylboronic acid?
octadecylboronic acid has a molecular weight of 298.32 g/mol, XLogP of 5.72, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylboronic acid is sourced from PubChem (CID 521161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).