CID 158419026

C11H26B3O6 — CID 158419026

IUPAC—
SMILESC.C.[B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C4H8BO2.C3H6BO2.C2H4BO2.2CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;;/h1-4H2;1-3H2;1-2H2;2*1H4
InChIKeyAGKDFRPXKARJCL-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.14
Rot. Bonds

About CID 158419026

CID 158419026 (PubChem CID 158419026) has the molecular formula C11H26B3O6 and a molecular weight of 286.76 g/mol.

Molecular Properties

Compound NameCID 158419026
PubChem CID158419026
Molecular FormulaC11H26B3O6
Molecular Weight286.76 g/mol
Exact Mass287.20
IUPAC Name—
SMILESC.C.[B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C4H8BO2.C3H6BO2.C2H4BO2.2CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;;/h1-4H2;1-3H2;1-2H2;2*1H4
InChIKeyAGKDFRPXKARJCL-UHFFFAOYSA-N
XLogP1.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158419026?
The IUPAC name of CID 158419026 (CID 158419026) is not available.
What is the SMILES notation for CID 158419026?
The canonical SMILES for CID 158419026 is C.C.[B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1.
What is the InChIKey of CID 158419026?
The InChIKey is AGKDFRPXKARJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BO2.C3H6BO2.C2H4BO2.2CH4/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;;/h1-4H2;1-3H2;1-2H2;2*1H4.
What are the key properties of CID 158419026?
CID 158419026 has a molecular weight of 286.76 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158419026 is sourced from PubChem (CID 158419026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).