oxoboranyl octadecanoate

C18H35BO3 — CID 87257113

IUPACoxoboranyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OB=O
InChIInChI=1S/C18H35BO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)22-19-21/h2-17H2,1H3
InChIKeyKGLUXYOURUHXGK-UHFFFAOYSA-N
MW310.29 g/mol
LogP5.76
Rot. Bonds17

About oxoboranyl octadecanoate

oxoboranyl octadecanoate (PubChem CID 87257113) has the molecular formula C18H35BO3 and a molecular weight of 310.29 g/mol. Its IUPAC name is oxoboranyl octadecanoate.

Molecular Properties

Compound Nameoxoboranyl octadecanoate
PubChem CID87257113
Molecular FormulaC18H35BO3
Molecular Weight310.29 g/mol
Exact Mass310.27
IUPAC Nameoxoboranyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OB=O
InChIInChI=1S/C18H35BO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)22-19-21/h2-17H2,1H3
InChIKeyKGLUXYOURUHXGK-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.29
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 57099974
CID 57099974
octanoyl tridecaneperoxoate
CID 141014591
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
heptanoyl octaneperoxoate
CID 142686679
ethane;octadecanoyl octadecanoate
CID 174636018
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of oxoboranyl octadecanoate?
The IUPAC name of oxoboranyl octadecanoate (CID 87257113) is oxoboranyl octadecanoate.
What is the SMILES notation for oxoboranyl octadecanoate?
The canonical SMILES for oxoboranyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OB=O.
What is the InChIKey of oxoboranyl octadecanoate?
The InChIKey is KGLUXYOURUHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)22-19-21/h2-17H2,1H3.
What are the key properties of oxoboranyl octadecanoate?
oxoboranyl octadecanoate has a molecular weight of 310.29 g/mol, XLogP of 5.76, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxoboranyl octadecanoate is sourced from PubChem (CID 87257113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).