bis(but-3-ynyl) prop-2-ynyl borate

C11H13BO3 — CID 158817003

IUPACbis(but-3-ynyl) prop-2-ynyl borate
SMILESC#CCCOB(OCC#C)OCCC#C
InChIInChI=1S/C11H13BO3/c1-4-7-10-14-12(13-9-6-3)15-11-8-5-2/h1-3H,7-11H2
InChIKeyIVJVSDAMGNYWSB-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.70
Rot. Bonds8

About bis(but-3-ynyl) prop-2-ynyl borate

bis(but-3-ynyl) prop-2-ynyl borate (PubChem CID 158817003) has the molecular formula C11H13BO3 and a molecular weight of 204.03 g/mol. Its IUPAC name is bis(but-3-ynyl) prop-2-ynyl borate.

Molecular Properties

Compound Namebis(but-3-ynyl) prop-2-ynyl borate
PubChem CID158817003
Molecular FormulaC11H13BO3
Molecular Weight204.03 g/mol
Exact Mass204.10
IUPAC Namebis(but-3-ynyl) prop-2-ynyl borate
SMILESC#CCCOB(OCC#C)OCCC#C
InChIInChI=1S/C11H13BO3/c1-4-7-10-14-12(13-9-6-3)15-11-8-5-2/h1-3H,7-11H2
InChIKeyIVJVSDAMGNYWSB-UHFFFAOYSA-N
XLogP0.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of bis(but-3-ynyl) prop-2-ynyl borate?
The IUPAC name of bis(but-3-ynyl) prop-2-ynyl borate (CID 158817003) is bis(but-3-ynyl) prop-2-ynyl borate.
What is the SMILES notation for bis(but-3-ynyl) prop-2-ynyl borate?
The canonical SMILES for bis(but-3-ynyl) prop-2-ynyl borate is C#CCCOB(OCC#C)OCCC#C.
What is the InChIKey of bis(but-3-ynyl) prop-2-ynyl borate?
The InChIKey is IVJVSDAMGNYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO3/c1-4-7-10-14-12(13-9-6-3)15-11-8-5-2/h1-3H,7-11H2.
What are the key properties of bis(but-3-ynyl) prop-2-ynyl borate?
bis(but-3-ynyl) prop-2-ynyl borate has a molecular weight of 204.03 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-ynyl) prop-2-ynyl borate is sourced from PubChem (CID 158817003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).