CID 57259107

C4H9BO2 — CID 57259107

IUPAC—
SMILES[B]CC(OC)OC
InChIInChI=1S/C4H9BO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
InChIKeyVOEHLFFHKFDQOI-UHFFFAOYSA-N
MW99.93 g/mol
LogP0.19
Rot. Bonds3

About CID 57259107

CID 57259107 (PubChem CID 57259107) has the molecular formula C4H9BO2 and a molecular weight of 99.93 g/mol.

Molecular Properties

Compound NameCID 57259107
PubChem CID57259107
Molecular FormulaC4H9BO2
Molecular Weight99.93 g/mol
Exact Mass100.07
IUPAC Name—
SMILES[B]CC(OC)OC
InChIInChI=1S/C4H9BO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
InChIKeyVOEHLFFHKFDQOI-UHFFFAOYSA-N
XLogP0.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.93
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57259107?
The IUPAC name of CID 57259107 (CID 57259107) is not available.
What is the SMILES notation for CID 57259107?
The canonical SMILES for CID 57259107 is [B]CC(OC)OC.
What is the InChIKey of CID 57259107?
The InChIKey is VOEHLFFHKFDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3.
What are the key properties of CID 57259107?
CID 57259107 has a molecular weight of 99.93 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57259107 is sourced from PubChem (CID 57259107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).