diethyl prop-1-ynyl borate

C7H13BO3 — CID 142429748

IUPACdiethyl prop-1-ynyl borate
SMILESCC#COB(OCC)OCC
InChIInChI=1S/C7H13BO3/c1-4-7-11-8(9-5-2)10-6-3/h5-6H2,1-3H3
InChIKeyDMUXQPGWTFGZLL-UHFFFAOYSA-N
MW155.99 g/mol
LogP1.04
Rot. Bonds5

About diethyl prop-1-ynyl borate

diethyl prop-1-ynyl borate (PubChem CID 142429748) has the molecular formula C7H13BO3 and a molecular weight of 155.99 g/mol. Its IUPAC name is diethyl prop-1-ynyl borate.

Molecular Properties

Compound Namediethyl prop-1-ynyl borate
PubChem CID142429748
Molecular FormulaC7H13BO3
Molecular Weight155.99 g/mol
Exact Mass156.10
IUPAC Namediethyl prop-1-ynyl borate
SMILESCC#COB(OCC)OCC
InChIInChI=1S/C7H13BO3/c1-4-7-11-8(9-5-2)10-6-3/h5-6H2,1-3H3
InChIKeyDMUXQPGWTFGZLL-UHFFFAOYSA-N
XLogP1.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.99
LogP ≤ 51.04
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 diethyl prop-1-ynyl borate?
The IUPAC name of diethyl prop-1-ynyl borate (CID 142429748) is diethyl prop-1-ynyl borate.
What is the SMILES notation for diethyl prop-1-ynyl borate?
The canonical SMILES for diethyl prop-1-ynyl borate is CC#COB(OCC)OCC.
What is the InChIKey of diethyl prop-1-ynyl borate?
The InChIKey is DMUXQPGWTFGZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO3/c1-4-7-11-8(9-5-2)10-6-3/h5-6H2,1-3H3.
What are the key properties of diethyl prop-1-ynyl borate?
diethyl prop-1-ynyl borate has a molecular weight of 155.99 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl prop-1-ynyl borate is sourced from PubChem (CID 142429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).