CID 136863386

C5H9BO2 — CID 136863386

IUPAC—
SMILES[B]C(=O)OCC(C)C
InChIInChI=1S/C5H9BO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyZJNIRHDXNWNVKS-UHFFFAOYSA-N
MW111.94 g/mol
LogP0.95
Rot. Bonds2

About CID 136863386

CID 136863386 (PubChem CID 136863386) has the molecular formula C5H9BO2 and a molecular weight of 111.94 g/mol.

Molecular Properties

Compound NameCID 136863386
PubChem CID136863386
Molecular FormulaC5H9BO2
Molecular Weight111.94 g/mol
Exact Mass112.07
IUPAC Name—
SMILES[B]C(=O)OCC(C)C
InChIInChI=1S/C5H9BO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyZJNIRHDXNWNVKS-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 136863386?
The IUPAC name of CID 136863386 (CID 136863386) is not available.
What is the SMILES notation for CID 136863386?
The canonical SMILES for CID 136863386 is [B]C(=O)OCC(C)C.
What is the InChIKey of CID 136863386?
The InChIKey is ZJNIRHDXNWNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3.
What are the key properties of CID 136863386?
CID 136863386 has a molecular weight of 111.94 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136863386 is sourced from PubChem (CID 136863386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).