lithium trimethoxy(oct-1-ynyl)boranuide

C11H22BLiO3 — CID 102171925

IUPAClithium trimethoxy(oct-1-ynyl)boranuide
SMILESCCCCCCC#C[B-](OC)(OC)OC.[Li+]
InChIInChI=1S/C11H22BO3.Li/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4;/h5-9H2,1-4H3;/q-1;+1
InChIKeyYKTJDAFWSOXWGG-UHFFFAOYSA-N
MW220.05 g/mol
LogP-0.62
Rot. Bonds7

About lithium trimethoxy(oct-1-ynyl)boranuide

lithium trimethoxy(oct-1-ynyl)boranuide (PubChem CID 102171925) has the molecular formula C11H22BLiO3 and a molecular weight of 220.05 g/mol. Its IUPAC name is lithium trimethoxy(oct-1-ynyl)boranuide.

Molecular Properties

Compound Namelithium trimethoxy(oct-1-ynyl)boranuide
PubChem CID102171925
Molecular FormulaC11H22BLiO3
Molecular Weight220.05 g/mol
Exact Mass220.18
IUPAC Namelithium trimethoxy(oct-1-ynyl)boranuide
SMILESCCCCCCC#C[B-](OC)(OC)OC.[Li+]
InChIInChI=1S/C11H22BO3.Li/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4;/h5-9H2,1-4H3;/q-1;+1
InChIKeyYKTJDAFWSOXWGG-UHFFFAOYSA-N
XLogP-0.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 5-0.62
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 lithium trimethoxy(oct-1-ynyl)boranuide?
The IUPAC name of lithium trimethoxy(oct-1-ynyl)boranuide (CID 102171925) is lithium trimethoxy(oct-1-ynyl)boranuide.
What is the SMILES notation for lithium trimethoxy(oct-1-ynyl)boranuide?
The canonical SMILES for lithium trimethoxy(oct-1-ynyl)boranuide is CCCCCCC#C[B-](OC)(OC)OC.[Li+].
What is the InChIKey of lithium trimethoxy(oct-1-ynyl)boranuide?
The InChIKey is YKTJDAFWSOXWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BO3.Li/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4;/h5-9H2,1-4H3;/q-1;+1.
What are the key properties of lithium trimethoxy(oct-1-ynyl)boranuide?
lithium trimethoxy(oct-1-ynyl)boranuide has a molecular weight of 220.05 g/mol, XLogP of -0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium trimethoxy(oct-1-ynyl)boranuide is sourced from PubChem (CID 102171925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).