dibutyl-but-1-ynyl-methoxyboranuide

C13H26BO- — CID 134890585

IUPACdibutyl-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](CCCC)(CCCC)OC
InChIInChI=1S/C13H26BO/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3/h5-9,11-12H2,1-4H3/q-1
InChIKeyMQDRMYXLNNLPIP-UHFFFAOYSA-N
MW209.16 g/mol
LogP4.13
Rot. Bonds7

About dibutyl-but-1-ynyl-methoxyboranuide

dibutyl-but-1-ynyl-methoxyboranuide (PubChem CID 134890585) has the molecular formula C13H26BO- and a molecular weight of 209.16 g/mol. Its IUPAC name is dibutyl-but-1-ynyl-methoxyboranuide.

Molecular Properties

Compound Namedibutyl-but-1-ynyl-methoxyboranuide
PubChem CID134890585
Molecular FormulaC13H26BO-
Molecular Weight209.16 g/mol
Exact Mass209.21
IUPAC Namedibutyl-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](CCCC)(CCCC)OC
InChIInChI=1S/C13H26BO/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3/h5-9,11-12H2,1-4H3/q-1
InChIKeyMQDRMYXLNNLPIP-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 54.13
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 dibutyl-but-1-ynyl-methoxyboranuide?
The IUPAC name of dibutyl-but-1-ynyl-methoxyboranuide (CID 134890585) is dibutyl-but-1-ynyl-methoxyboranuide.
What is the SMILES notation for dibutyl-but-1-ynyl-methoxyboranuide?
The canonical SMILES for dibutyl-but-1-ynyl-methoxyboranuide is CCC#C[B-](CCCC)(CCCC)OC.
What is the InChIKey of dibutyl-but-1-ynyl-methoxyboranuide?
The InChIKey is MQDRMYXLNNLPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BO/c1-5-8-11-14(15-4,12-9-6-2)13-10-7-3/h5-9,11-12H2,1-4H3/q-1.
What are the key properties of dibutyl-but-1-ynyl-methoxyboranuide?
dibutyl-but-1-ynyl-methoxyboranuide has a molecular weight of 209.16 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-but-1-ynyl-methoxyboranuide is sourced from PubChem (CID 134890585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).