lithium dibutyl-but-1-ynyl-methoxyboranuide

C13H26BLiO — CID 134890584

IUPAClithium dibutyl-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](CCCC)(CCCC)OC.[Li+]
InChIInChI=1S/C13H26BO.Li/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3;/h5-9,11-12H2,1-4H3;/q-1;+1
InChIKeyCZKPBNQTOVZNOZ-UHFFFAOYSA-N
MW216.10 g/mol
LogP1.14
Rot. Bonds7

About lithium dibutyl-but-1-ynyl-methoxyboranuide

lithium dibutyl-but-1-ynyl-methoxyboranuide (PubChem CID 134890584) has the molecular formula C13H26BLiO and a molecular weight of 216.10 g/mol. Its IUPAC name is lithium dibutyl-but-1-ynyl-methoxyboranuide.

Molecular Properties

Compound Namelithium dibutyl-but-1-ynyl-methoxyboranuide
PubChem CID134890584
Molecular FormulaC13H26BLiO
Molecular Weight216.10 g/mol
Exact Mass216.22
IUPAC Namelithium dibutyl-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](CCCC)(CCCC)OC.[Li+]
InChIInChI=1S/C13H26BO.Li/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3;/h5-9,11-12H2,1-4H3;/q-1;+1
InChIKeyCZKPBNQTOVZNOZ-UHFFFAOYSA-N
XLogP1.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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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Related Compounds

methane;bis(oct-3-yne)
CID 159540057
lithium tributyl(oct-1-ynyl)boranuide
CID 135048224
methoxymethane;pentane
CID 87151149
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
methoxymethane;undecane
CID 174775722
tributyl(fluoro)boranuide
CID 22419341
lithium hex-1-ynyl-tri(propan-2-yloxy)boranuide
CID 23709649
lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
methane;pentane;propane
CID 143342797
tetralithium;hexane;hydride
CID 174784043
methane;pentane;propane
CID 159978864

Frequently Asked Questions

What is the IUPAC name of lithium dibutyl-but-1-ynyl-methoxyboranuide?
The IUPAC name of lithium dibutyl-but-1-ynyl-methoxyboranuide (CID 134890584) is lithium dibutyl-but-1-ynyl-methoxyboranuide.
What is the SMILES notation for lithium dibutyl-but-1-ynyl-methoxyboranuide?
The canonical SMILES for lithium dibutyl-but-1-ynyl-methoxyboranuide is CCC#C[B-](CCCC)(CCCC)OC.[Li+].
What is the InChIKey of lithium dibutyl-but-1-ynyl-methoxyboranuide?
The InChIKey is CZKPBNQTOVZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BO.Li/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3;/h5-9,11-12H2,1-4H3;/q-1;+1.
What are the key properties of lithium dibutyl-but-1-ynyl-methoxyboranuide?
lithium dibutyl-but-1-ynyl-methoxyboranuide has a molecular weight of 216.10 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium dibutyl-but-1-ynyl-methoxyboranuide is sourced from PubChem (CID 134890584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).