CID 87364467

C5H12BO2 — CID 87364467

IUPAC—
SMILESCC(C)(CO)CO.[B]
InChIInChI=1S/C5H12O2.B/c1-5(2,3-6)4-7;/h6-7H,3-4H2,1-2H3;
InChIKeyWYLJBAMDIBXENO-UHFFFAOYSA-N
MW114.96 g/mol
LogP-0.38
Rot. Bonds2

About CID 87364467

CID 87364467 (PubChem CID 87364467) has the molecular formula C5H12BO2 and a molecular weight of 114.96 g/mol.

Molecular Properties

Compound NameCID 87364467
PubChem CID87364467
Molecular FormulaC5H12BO2
Molecular Weight114.96 g/mol
Exact Mass115.09
IUPAC Name—
SMILESCC(C)(CO)CO.[B]
InChIInChI=1S/C5H12O2.B/c1-5(2,3-6)4-7;/h6-7H,3-4H2,1-2H3;
InChIKeyWYLJBAMDIBXENO-UHFFFAOYSA-N
XLogP-0.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.96
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87364467 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 87364467?
The IUPAC name of CID 87364467 (CID 87364467) is not available.
What is the SMILES notation for CID 87364467?
The canonical SMILES for CID 87364467 is CC(C)(CO)CO.[B].
What is the InChIKey of CID 87364467?
The InChIKey is WYLJBAMDIBXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.B/c1-5(2,3-6)4-7;/h6-7H,3-4H2,1-2H3;.
What are the key properties of CID 87364467?
CID 87364467 has a molecular weight of 114.96 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87364467 is sourced from PubChem (CID 87364467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).