chlorooxy(hex-1-enyl)borinic acid

C6H12BClO2 — CID 175319248

IUPACchlorooxy(hex-1-enyl)borinic acid
SMILESCCCCC=CB(O)OCl
InChIInChI=1S/C6H12BClO2/c1-2-3-4-5-6-7(9)10-8/h5-6,9H,2-4H2,1H3
InChIKeyWOLJQZVXELINIL-UHFFFAOYSA-N
MW162.43 g/mol
LogP1.92
Rot. Bonds5

About chlorooxy(hex-1-enyl)borinic acid

chlorooxy(hex-1-enyl)borinic acid (PubChem CID 175319248) has the molecular formula C6H12BClO2 and a molecular weight of 162.43 g/mol. Its IUPAC name is chlorooxy(hex-1-enyl)borinic acid.

Molecular Properties

Compound Namechlorooxy(hex-1-enyl)borinic acid
PubChem CID175319248
Molecular FormulaC6H12BClO2
Molecular Weight162.43 g/mol
Exact Mass162.06
IUPAC Namechlorooxy(hex-1-enyl)borinic acid
SMILESCCCCC=CB(O)OCl
InChIInChI=1S/C6H12BClO2/c1-2-3-4-5-6-7(9)10-8/h5-6,9H,2-4H2,1H3
InChIKeyWOLJQZVXELINIL-UHFFFAOYSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

hept-1-enylboronic acid
CID 2773442
sodium;hex-1-en-1-ol;hydride
CID 174682288
dec-5-ene;trihydrobromide
CID 175802238
ethoxy(6-methoxyhex-1-enyl)borinic acid
CID 173192742
[(E)-hept-1-enoxy]boronic acid
CID 142780404
1,1-dichloroocta-1,3-diene;palladium
CID 87090262
(E)-heptadec-12-en-1-ol
CID 87814318
octadeca-1,13-dien-1-ol
CID 173121354
[(E)-5-chloropent-1-enyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87189288
bis[(E)-hex-1-enyl]-(2,3,3-trimethylbutan-2-yl)borane
CID 24972641
hept-2-ene;methanol
CID 135236025
(5Z,7Z)-dodeca-5,7-dien-1-ol
CID 5365645

Frequently Asked Questions

What is the IUPAC name of chlorooxy(hex-1-enyl)borinic acid?
The IUPAC name of chlorooxy(hex-1-enyl)borinic acid (CID 175319248) is chlorooxy(hex-1-enyl)borinic acid.
What is the SMILES notation for chlorooxy(hex-1-enyl)borinic acid?
The canonical SMILES for chlorooxy(hex-1-enyl)borinic acid is CCCCC=CB(O)OCl.
What is the InChIKey of chlorooxy(hex-1-enyl)borinic acid?
The InChIKey is WOLJQZVXELINIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BClO2/c1-2-3-4-5-6-7(9)10-8/h5-6,9H,2-4H2,1H3.
What are the key properties of chlorooxy(hex-1-enyl)borinic acid?
chlorooxy(hex-1-enyl)borinic acid has a molecular weight of 162.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxy(hex-1-enyl)borinic acid is sourced from PubChem (CID 175319248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).