lithium trimethoxy(pent-1-ynyl)boranuide

C8H16BLiO3 — CID 134884632

IUPAClithium trimethoxy(pent-1-ynyl)boranuide
SMILESCCCC#C[B-](OC)(OC)OC.[Li+]
InChIInChI=1S/C8H16BO3.Li/c1-5-6-7-8-9(10-2,11-3)12-4;/h5-6H2,1-4H3;/q-1;+1
InChIKeyCGQMYKOBJQLXOM-UHFFFAOYSA-N
MW177.97 g/mol
LogP-1.79
Rot. Bonds4

About lithium trimethoxy(pent-1-ynyl)boranuide

lithium trimethoxy(pent-1-ynyl)boranuide (PubChem CID 134884632) has the molecular formula C8H16BLiO3 and a molecular weight of 177.97 g/mol. Its IUPAC name is lithium trimethoxy(pent-1-ynyl)boranuide.

Molecular Properties

Compound Namelithium trimethoxy(pent-1-ynyl)boranuide
PubChem CID134884632
Molecular FormulaC8H16BLiO3
Molecular Weight177.97 g/mol
Exact Mass178.14
IUPAC Namelithium trimethoxy(pent-1-ynyl)boranuide
SMILESCCCC#C[B-](OC)(OC)OC.[Li+]
InChIInChI=1S/C8H16BO3.Li/c1-5-6-7-8-9(10-2,11-3)12-4;/h5-6H2,1-4H3;/q-1;+1
InChIKeyCGQMYKOBJQLXOM-UHFFFAOYSA-N
XLogP-1.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.97
LogP ≤ 5-1.79
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 lithium trimethoxy(pent-1-ynyl)boranuide?
The IUPAC name of lithium trimethoxy(pent-1-ynyl)boranuide (CID 134884632) is lithium trimethoxy(pent-1-ynyl)boranuide.
What is the SMILES notation for lithium trimethoxy(pent-1-ynyl)boranuide?
The canonical SMILES for lithium trimethoxy(pent-1-ynyl)boranuide is CCCC#C[B-](OC)(OC)OC.[Li+].
What is the InChIKey of lithium trimethoxy(pent-1-ynyl)boranuide?
The InChIKey is CGQMYKOBJQLXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BO3.Li/c1-5-6-7-8-9(10-2,11-3)12-4;/h5-6H2,1-4H3;/q-1;+1.
What are the key properties of lithium trimethoxy(pent-1-ynyl)boranuide?
lithium trimethoxy(pent-1-ynyl)boranuide has a molecular weight of 177.97 g/mol, XLogP of -1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium trimethoxy(pent-1-ynyl)boranuide is sourced from PubChem (CID 134884632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).