CID 58505991

C4H10BO — CID 58505991

IUPAC—
SMILESC[B]C(O)CC
InChIInChI=1S/C4H10BO/c1-3-4(6)5-2/h4,6H,3H2,1-2H3
InChIKeyVKIUYNGXYHYNMP-UHFFFAOYSA-N
MW84.94 g/mol
LogP0.47
Rot. Bonds2

About CID 58505991

CID 58505991 (PubChem CID 58505991) has the molecular formula C4H10BO and a molecular weight of 84.94 g/mol.

Molecular Properties

Compound NameCID 58505991
PubChem CID58505991
Molecular FormulaC4H10BO
Molecular Weight84.94 g/mol
Exact Mass85.08
IUPAC Name—
SMILESC[B]C(O)CC
InChIInChI=1S/C4H10BO/c1-3-4(6)5-2/h4,6H,3H2,1-2H3
InChIKeyVKIUYNGXYHYNMP-UHFFFAOYSA-N
XLogP0.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.94
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 58505991 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58505991?
The IUPAC name of CID 58505991 (CID 58505991) is not available.
What is the SMILES notation for CID 58505991?
The canonical SMILES for CID 58505991 is C[B]C(O)CC.
What is the InChIKey of CID 58505991?
The InChIKey is VKIUYNGXYHYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BO/c1-3-4(6)5-2/h4,6H,3H2,1-2H3.
What are the key properties of CID 58505991?
CID 58505991 has a molecular weight of 84.94 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58505991 is sourced from PubChem (CID 58505991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).