tris(prop-1-ynyl) borate

C9H9BO3 — CID 175572170

IUPACtris(prop-1-ynyl) borate
SMILESCC#COB(OC#CC)OC#CC
InChIInChI=1S/C9H9BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h1-3H3
InChIKeyQQSFMDBNPAWBHC-UHFFFAOYSA-N
MW175.98 g/mol
LogP0.96
Rot. Bonds3

About tris(prop-1-ynyl) borate

tris(prop-1-ynyl) borate (PubChem CID 175572170) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol. Its IUPAC name is tris(prop-1-ynyl) borate.

Molecular Properties

Compound Nametris(prop-1-ynyl) borate
PubChem CID175572170
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Nametris(prop-1-ynyl) borate
SMILESCC#COB(OC#CC)OC#CC
InChIInChI=1S/C9H9BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h1-3H3
InChIKeyQQSFMDBNPAWBHC-UHFFFAOYSA-N
XLogP0.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(prop-1-ynyl) borate?
The IUPAC name of tris(prop-1-ynyl) borate (CID 175572170) is tris(prop-1-ynyl) borate.
What is the SMILES notation for tris(prop-1-ynyl) borate?
The canonical SMILES for tris(prop-1-ynyl) borate is CC#COB(OC#CC)OC#CC.
What is the InChIKey of tris(prop-1-ynyl) borate?
The InChIKey is QQSFMDBNPAWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h1-3H3.
What are the key properties of tris(prop-1-ynyl) borate?
tris(prop-1-ynyl) borate has a molecular weight of 175.98 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-1-ynyl) borate is sourced from PubChem (CID 175572170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).