CID 87590388

C12H28B2O4 — CID 87590388

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.[B][B]
InChIInChI=1S/2C6H14O2.B2/c2*1-5(2,7)6(3,4)8;1-2/h2*7-8H,1-4H3;
InChIKeyZNWYAABYXZLQRD-UHFFFAOYSA-N
MW257.98 g/mol
LogP0.29
Rot. Bonds2

About CID 87590388

CID 87590388 (PubChem CID 87590388) has the molecular formula C12H28B2O4 and a molecular weight of 257.98 g/mol.

Molecular Properties

Compound NameCID 87590388
PubChem CID87590388
Molecular FormulaC12H28B2O4
Molecular Weight257.98 g/mol
Exact Mass258.22
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.[B][B]
InChIInChI=1S/2C6H14O2.B2/c2*1-5(2,7)6(3,4)8;1-2/h2*7-8H,1-4H3;
InChIKeyZNWYAABYXZLQRD-UHFFFAOYSA-N
XLogP0.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.98
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 87590388?
The IUPAC name of CID 87590388 (CID 87590388) is not available.
What is the SMILES notation for CID 87590388?
The canonical SMILES for CID 87590388 is CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.[B][B].
What is the InChIKey of CID 87590388?
The InChIKey is ZNWYAABYXZLQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2.B2/c2*1-5(2,7)6(3,4)8;1-2/h2*7-8H,1-4H3;.
What are the key properties of CID 87590388?
CID 87590388 has a molecular weight of 257.98 g/mol, XLogP of 0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87590388 is sourced from PubChem (CID 87590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).