CID 22965519

C8H15BO3 — CID 22965519

IUPAC—
SMILES[B]C1OC(COC)C(OC)C1C
InChIInChI=1S/C8H15BO3/c1-5-7(11-3)6(4-10-2)12-8(5)9/h5-8H,4H2,1-3H3
InChIKeyGWGDMCCAGUCEHF-UHFFFAOYSA-N
MW170.02 g/mol
LogP0.18
Rot. Bonds3

About CID 22965519

CID 22965519 (PubChem CID 22965519) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol.

Molecular Properties

Compound NameCID 22965519
PubChem CID22965519
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name—
SMILES[B]C1OC(COC)C(OC)C1C
InChIInChI=1S/C8H15BO3/c1-5-7(11-3)6(4-10-2)12-8(5)9/h5-8H,4H2,1-3H3
InChIKeyGWGDMCCAGUCEHF-UHFFFAOYSA-N
XLogP0.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 22965519?
The IUPAC name of CID 22965519 (CID 22965519) is not available.
What is the SMILES notation for CID 22965519?
The canonical SMILES for CID 22965519 is [B]C1OC(COC)C(OC)C1C.
What is the InChIKey of CID 22965519?
The InChIKey is GWGDMCCAGUCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO3/c1-5-7(11-3)6(4-10-2)12-8(5)9/h5-8H,4H2,1-3H3.
What are the key properties of CID 22965519?
CID 22965519 has a molecular weight of 170.02 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22965519 is sourced from PubChem (CID 22965519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).