lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide

C13H26BLiO — CID 135049011

IUPAClithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](OC)(C(C)CC)C(C)CC.[Li+]
InChIInChI=1S/C13H26BO.Li/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3;/h12-13H,7-9H2,1-6H3;/q-1;+1
InChIKeyKZTKERKURNEAJU-UHFFFAOYSA-N
MW216.10 g/mol
LogP1.14
Rot. Bonds5

About lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide

lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide (PubChem CID 135049011) has the molecular formula C13H26BLiO and a molecular weight of 216.10 g/mol. Its IUPAC name is lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide.

Molecular Properties

Compound Namelithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide
PubChem CID135049011
Molecular FormulaC13H26BLiO
Molecular Weight216.10 g/mol
Exact Mass216.22
IUPAC Namelithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](OC)(C(C)CC)C(C)CC.[Li+]
InChIInChI=1S/C13H26BO.Li/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3;/h12-13H,7-9H2,1-6H3;/q-1;+1
InChIKeyKZTKERKURNEAJU-UHFFFAOYSA-N
XLogP1.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.10
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The IUPAC name of lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide (CID 135049011) is lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide.
What is the SMILES notation for lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The canonical SMILES for lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide is CCC#C[B-](OC)(C(C)CC)C(C)CC.[Li+].
What is the InChIKey of lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The InChIKey is KZTKERKURNEAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BO.Li/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3;/h12-13H,7-9H2,1-6H3;/q-1;+1.
What are the key properties of lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide has a molecular weight of 216.10 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide is sourced from PubChem (CID 135049011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).