oct-1-ynylboronic acid

C8H15BO2 — CID 20608212

IUPACoct-1-ynylboronic acid
SMILESCCCCCCC#CB(O)O
InChIInChI=1S/C8H15BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-6H2,1H3
InChIKeyNEPFJBQNFDKJTP-UHFFFAOYSA-N
MW154.02 g/mol
LogP0.97
Rot. Bonds4

About oct-1-ynylboronic acid

oct-1-ynylboronic acid (PubChem CID 20608212) has the molecular formula C8H15BO2 and a molecular weight of 154.02 g/mol. Its IUPAC name is oct-1-ynylboronic acid.

Molecular Properties

Compound Nameoct-1-ynylboronic acid
PubChem CID20608212
Molecular FormulaC8H15BO2
Molecular Weight154.02 g/mol
Exact Mass154.12
IUPAC Nameoct-1-ynylboronic acid
SMILESCCCCCCC#CB(O)O
InChIInChI=1S/C8H15BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-6H2,1H3
InChIKeyNEPFJBQNFDKJTP-UHFFFAOYSA-N
XLogP0.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.02
LogP ≤ 50.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

henicos-8-yne
CID 22224321
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
undec-5-yn-1-ol
CID 13113234
dodec-1-yn-1-ol
CID 23002297
dodeca-2,4-diyn-1-ol
CID 11816199
hexadeca-9,11-diyn-1-ol
CID 24975633
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
hexadec-2-yn-1-ol
CID 11010038
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of oct-1-ynylboronic acid?
The IUPAC name of oct-1-ynylboronic acid (CID 20608212) is oct-1-ynylboronic acid.
What is the SMILES notation for oct-1-ynylboronic acid?
The canonical SMILES for oct-1-ynylboronic acid is CCCCCCC#CB(O)O.
What is the InChIKey of oct-1-ynylboronic acid?
The InChIKey is NEPFJBQNFDKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-6H2,1H3.
What are the key properties of oct-1-ynylboronic acid?
oct-1-ynylboronic acid has a molecular weight of 154.02 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ynylboronic acid is sourced from PubChem (CID 20608212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).