but-1-ynyl(dimethoxy)borane

C6H11BO2 — CID 154165029

IUPACbut-1-ynyl(dimethoxy)borane
SMILESCCC#CB(OC)OC
InChIInChI=1S/C6H11BO2/c1-4-5-6-7(8-2)9-3/h4H2,1-3H3
InChIKeyYPGYFIJONVDVAZ-UHFFFAOYSA-N
MW125.96 g/mol
LogP0.72
Rot. Bonds2

About but-1-ynyl(dimethoxy)borane

but-1-ynyl(dimethoxy)borane (PubChem CID 154165029) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol. Its IUPAC name is but-1-ynyl(dimethoxy)borane.

Molecular Properties

Compound Namebut-1-ynyl(dimethoxy)borane
PubChem CID154165029
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Namebut-1-ynyl(dimethoxy)borane
SMILESCCC#CB(OC)OC
InChIInChI=1S/C6H11BO2/c1-4-5-6-7(8-2)9-3/h4H2,1-3H3
InChIKeyYPGYFIJONVDVAZ-UHFFFAOYSA-N
XLogP0.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lithium trimethoxy(pent-1-ynyl)boranuide
CID 134884632
Methyl-bis(prop-1-ynoxy)borane
CID 58280829
Pent-1-ynylboronic acid
CID 89596292
Dimethyl pent-3-ynyl borate
CID 141700368
Diethoxy(prop-1-ynyl)borane
CID 141760912
Pent-3-ynylboronic acid
CID 104811314
Trimethoxy(pent-1-ynyl)boranuide
CID 134884633
Dibutyl-but-1-ynyl-methoxyboranuide
CID 134890585
Hex-1-ynyl(trimethoxy)boranuide
CID 134896961
Di(butan-2-yl)-but-1-ynyl-methoxyboranuide
CID 135049012

Frequently Asked Questions

What is the IUPAC name of but-1-ynyl(dimethoxy)borane?
The IUPAC name of but-1-ynyl(dimethoxy)borane (CID 154165029) is but-1-ynyl(dimethoxy)borane.
What is the SMILES notation for but-1-ynyl(dimethoxy)borane?
The canonical SMILES for but-1-ynyl(dimethoxy)borane is CCC#CB(OC)OC.
What is the InChIKey of but-1-ynyl(dimethoxy)borane?
The InChIKey is YPGYFIJONVDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-4-5-6-7(8-2)9-3/h4H2,1-3H3.
What are the key properties of but-1-ynyl(dimethoxy)borane?
but-1-ynyl(dimethoxy)borane has a molecular weight of 125.96 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ynyl(dimethoxy)borane is sourced from PubChem (CID 154165029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).