CID 20716802

C8H15BO3 — CID 20716802

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

About CID 20716802

CID 20716802 (PubChem CID 20716802) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol.

Molecular Properties

Compound NameCID 20716802
PubChem CID20716802
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name—
SMILES[B]C1OC(COC)C(C)C1OC
InChIInChI=1S/C8H15BO3/c1-5-6(4-10-2)12-8(9)7(5)11-3/h5-8H,4H2,1-3H3
InChIKeyVGJPREXREUFXPC-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 20716802?
The IUPAC name of CID 20716802 (CID 20716802) is not available.
What is the SMILES notation for CID 20716802?
The canonical SMILES for CID 20716802 is [B]C1OC(COC)C(C)C1OC.
What is the InChIKey of CID 20716802?
The InChIKey is VGJPREXREUFXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO3/c1-5-6(4-10-2)12-8(9)7(5)11-3/h5-8H,4H2,1-3H3.
What are the key properties of CID 20716802?
CID 20716802 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 20716802 is sourced from PubChem (CID 20716802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).