CID 68718447

C12H24B2O4 — CID 68718447

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C
InChIInChI=1S/2C6H12BO2/c2*1-5(2)6(3,4)9-7-8-5/h2*1-4H3
InChIKeyHDWCEUQXQGMLDP-UHFFFAOYSA-N
MW253.94 g/mol
LogP2.25
Rot. Bonds

About CID 68718447

CID 68718447 (PubChem CID 68718447) has the molecular formula C12H24B2O4 and a molecular weight of 253.94 g/mol.

Molecular Properties

Compound NameCID 68718447
PubChem CID68718447
Molecular FormulaC12H24B2O4
Molecular Weight253.94 g/mol
Exact Mass254.19
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C
InChIInChI=1S/2C6H12BO2/c2*1-5(2)6(3,4)9-7-8-5/h2*1-4H3
InChIKeyHDWCEUQXQGMLDP-UHFFFAOYSA-N
XLogP2.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 68718447 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 68718447?
The IUPAC name of CID 68718447 (CID 68718447) is not available.
What is the SMILES notation for CID 68718447?
The canonical SMILES for CID 68718447 is CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.
What is the InChIKey of CID 68718447?
The InChIKey is HDWCEUQXQGMLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12BO2/c2*1-5(2)6(3,4)9-7-8-5/h2*1-4H3.
What are the key properties of CID 68718447?
CID 68718447 has a molecular weight of 253.94 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68718447 is sourced from PubChem (CID 68718447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).