trimethoxy(oct-1-ynyl)boranuide

C11H22BO3- — CID 102171926

IUPACtrimethoxy(oct-1-ynyl)boranuide
SMILESCCCCCCC#C[B-](OC)(OC)OC
InChIInChI=1S/C11H22BO3/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4/h5-9H2,1-4H3/q-1
InChIKeyGTYSESAGXZUQIB-UHFFFAOYSA-N
MW213.11 g/mol
LogP2.38
Rot. Bonds7

About trimethoxy(oct-1-ynyl)boranuide

trimethoxy(oct-1-ynyl)boranuide (PubChem CID 102171926) has the molecular formula C11H22BO3- and a molecular weight of 213.11 g/mol. Its IUPAC name is trimethoxy(oct-1-ynyl)boranuide.

Molecular Properties

Compound Nametrimethoxy(oct-1-ynyl)boranuide
PubChem CID102171926
Molecular FormulaC11H22BO3-
Molecular Weight213.11 g/mol
Exact Mass213.17
IUPAC Nametrimethoxy(oct-1-ynyl)boranuide
SMILESCCCCCCC#C[B-](OC)(OC)OC
InChIInChI=1S/C11H22BO3/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4/h5-9H2,1-4H3/q-1
InChIKeyGTYSESAGXZUQIB-UHFFFAOYSA-N
XLogP2.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of trimethoxy(oct-1-ynyl)boranuide?
The IUPAC name of trimethoxy(oct-1-ynyl)boranuide (CID 102171926) is trimethoxy(oct-1-ynyl)boranuide.
What is the SMILES notation for trimethoxy(oct-1-ynyl)boranuide?
The canonical SMILES for trimethoxy(oct-1-ynyl)boranuide is CCCCCCC#C[B-](OC)(OC)OC.
What is the InChIKey of trimethoxy(oct-1-ynyl)boranuide?
The InChIKey is GTYSESAGXZUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BO3/c1-5-6-7-8-9-10-11-12(13-2,14-3)15-4/h5-9H2,1-4H3/q-1.
What are the key properties of trimethoxy(oct-1-ynyl)boranuide?
trimethoxy(oct-1-ynyl)boranuide has a molecular weight of 213.11 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy(oct-1-ynyl)boranuide is sourced from PubChem (CID 102171926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).