hex-1-ynyl(trimethoxy)boranuide

C9H18BO3- — CID 134896961

IUPAChex-1-ynyl(trimethoxy)boranuide
SMILESCCCCC#C[B-](OC)(OC)OC
InChIInChI=1S/C9H18BO3/c1-5-6-7-8-9-10(11-2,12-3)13-4/h5-7H2,1-4H3/q-1
InChIKeyZUOQAGBWFKLFLQ-UHFFFAOYSA-N
MW185.05 g/mol
LogP1.60
Rot. Bonds5

About hex-1-ynyl(trimethoxy)boranuide

hex-1-ynyl(trimethoxy)boranuide (PubChem CID 134896961) has the molecular formula C9H18BO3- and a molecular weight of 185.05 g/mol. Its IUPAC name is hex-1-ynyl(trimethoxy)boranuide.

Molecular Properties

Compound Namehex-1-ynyl(trimethoxy)boranuide
PubChem CID134896961
Molecular FormulaC9H18BO3-
Molecular Weight185.05 g/mol
Exact Mass185.14
IUPAC Namehex-1-ynyl(trimethoxy)boranuide
SMILESCCCCC#C[B-](OC)(OC)OC
InChIInChI=1S/C9H18BO3/c1-5-6-7-8-9-10(11-2,12-3)13-4/h5-7H2,1-4H3/q-1
InChIKeyZUOQAGBWFKLFLQ-UHFFFAOYSA-N
XLogP1.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 51.60
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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Related Compounds

Dibutoxy(hex-1-ynyl)borane
CID 21590676
Lithium trimethoxy(oct-1-ynyl)boranuide
CID 102171925
Lithium trimethoxy(pent-1-ynyl)boranuide
CID 134884632
Lithium dibutyl-but-1-ynyl-methoxyboranuide
CID 134890584
Lithium hex-1-ynyl(trimethoxy)boranuide
CID 134896960
Lithium di(butan-2-yl)-but-1-ynyl-methoxyboranuide
CID 135049011
Diethoxy(hex-1-ynyl)borane
CID 101932645
But-1-ynyl(dimethoxy)borane
CID 154165029
Trimethoxy(oct-1-ynyl)boranuide
CID 102171926
Trimethoxy(pent-1-ynyl)boranuide
CID 134884633
Dibutyl-but-1-ynyl-methoxyboranuide
CID 134890585
Di(butan-2-yl)-but-1-ynyl-methoxyboranuide
CID 135049012

Frequently Asked Questions

What is the IUPAC name of hex-1-ynyl(trimethoxy)boranuide?
The IUPAC name of hex-1-ynyl(trimethoxy)boranuide (CID 134896961) is hex-1-ynyl(trimethoxy)boranuide.
What is the SMILES notation for hex-1-ynyl(trimethoxy)boranuide?
The canonical SMILES for hex-1-ynyl(trimethoxy)boranuide is CCCCC#C[B-](OC)(OC)OC.
What is the InChIKey of hex-1-ynyl(trimethoxy)boranuide?
The InChIKey is ZUOQAGBWFKLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO3/c1-5-6-7-8-9-10(11-2,12-3)13-4/h5-7H2,1-4H3/q-1.
What are the key properties of hex-1-ynyl(trimethoxy)boranuide?
hex-1-ynyl(trimethoxy)boranuide has a molecular weight of 185.05 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynyl(trimethoxy)boranuide is sourced from PubChem (CID 134896961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).