CID 59483184

C8H11BO3 — CID 59483184

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CO)CC(=C)[C@@H]1[C@@H]2O
InChIInChI=1S/C8H11BO3/c1-4-2-8(3-10)6(11)5(4)7(9)12-8/h5-7,10-11H,1-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyGGCVRXUGAIXWHO-ULAWRXDQSA-N
MW165.98 g/mol
LogP-0.82
Rot. Bonds1

About CID 59483184

CID 59483184 (PubChem CID 59483184) has the molecular formula C8H11BO3 and a molecular weight of 165.98 g/mol.

Molecular Properties

Compound NameCID 59483184
PubChem CID59483184
Molecular FormulaC8H11BO3
Molecular Weight165.98 g/mol
Exact Mass166.08
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CO)CC(=C)[C@@H]1[C@@H]2O
InChIInChI=1S/C8H11BO3/c1-4-2-8(3-10)6(11)5(4)7(9)12-8/h5-7,10-11H,1-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyGGCVRXUGAIXWHO-ULAWRXDQSA-N
XLogP-0.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.98
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59483184?
The IUPAC name of CID 59483184 (CID 59483184) is not available.
What is the SMILES notation for CID 59483184?
The canonical SMILES for CID 59483184 is [B][C@@H]1O[C@@]2(CO)CC(=C)[C@@H]1[C@@H]2O.
What is the InChIKey of CID 59483184?
The InChIKey is GGCVRXUGAIXWHO-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H11BO3/c1-4-2-8(3-10)6(11)5(4)7(9)12-8/h5-7,10-11H,1-3H2/t5-,6+,7-,8-/m1/s1.
What are the key properties of CID 59483184?
CID 59483184 has a molecular weight of 165.98 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59483184 is sourced from PubChem (CID 59483184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).