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

C13H26BO- — CID 135049012

IUPACdi(butan-2-yl)-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](OC)(C(C)CC)C(C)CC
InChIInChI=1S/C13H26BO/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3/h12-13H,7-9H2,1-6H3/q-1
InChIKeyHPBZFEXKEHFRJJ-UHFFFAOYSA-N
MW209.16 g/mol
LogP4.13
Rot. Bonds5

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

di(butan-2-yl)-but-1-ynyl-methoxyboranuide (PubChem CID 135049012) has the molecular formula C13H26BO- and a molecular weight of 209.16 g/mol. Its IUPAC name is di(butan-2-yl)-but-1-ynyl-methoxyboranuide.

Molecular Properties

Compound Namedi(butan-2-yl)-but-1-ynyl-methoxyboranuide
PubChem CID135049012
Molecular FormulaC13H26BO-
Molecular Weight209.16 g/mol
Exact Mass209.21
IUPAC Namedi(butan-2-yl)-but-1-ynyl-methoxyboranuide
SMILESCCC#C[B-](OC)(C(C)CC)C(C)CC
InChIInChI=1S/C13H26BO/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3/h12-13H,7-9H2,1-6H3/q-1
InChIKeyHPBZFEXKEHFRJJ-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The IUPAC name of di(butan-2-yl)-but-1-ynyl-methoxyboranuide (CID 135049012) is di(butan-2-yl)-but-1-ynyl-methoxyboranuide.
What is the SMILES notation for di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The canonical SMILES for di(butan-2-yl)-but-1-ynyl-methoxyboranuide is CCC#C[B-](OC)(C(C)CC)C(C)CC.
What is the InChIKey of di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
The InChIKey is HPBZFEXKEHFRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BO/c1-7-10-11-14(15-6,12(4)8-2)13(5)9-3/h12-13H,7-9H2,1-6H3/q-1.
What are the key properties of di(butan-2-yl)-but-1-ynyl-methoxyboranuide?
di(butan-2-yl)-but-1-ynyl-methoxyboranuide has a molecular weight of 209.16 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)-but-1-ynyl-methoxyboranuide is sourced from PubChem (CID 135049012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).