CID 59628409

C6H11BO3 — CID 59628409

IUPAC—
SMILES[B]C(OC(C)=O)C(O)CC
InChIInChI=1S/C6H11BO3/c1-3-5(9)6(7)10-4(2)8/h5-6,9H,3H2,1-2H3
InChIKeyPODBDCZXMYOREB-UHFFFAOYSA-N
MW141.96 g/mol
LogP-0.19
Rot. Bonds3

About CID 59628409

CID 59628409 (PubChem CID 59628409) has the molecular formula C6H11BO3 and a molecular weight of 141.96 g/mol.

Molecular Properties

Compound NameCID 59628409
PubChem CID59628409
Molecular FormulaC6H11BO3
Molecular Weight141.96 g/mol
Exact Mass142.08
IUPAC Name—
SMILES[B]C(OC(C)=O)C(O)CC
InChIInChI=1S/C6H11BO3/c1-3-5(9)6(7)10-4(2)8/h5-6,9H,3H2,1-2H3
InChIKeyPODBDCZXMYOREB-UHFFFAOYSA-N
XLogP-0.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.96
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 59628409?
The IUPAC name of CID 59628409 (CID 59628409) is not available.
What is the SMILES notation for CID 59628409?
The canonical SMILES for CID 59628409 is [B]C(OC(C)=O)C(O)CC.
What is the InChIKey of CID 59628409?
The InChIKey is PODBDCZXMYOREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO3/c1-3-5(9)6(7)10-4(2)8/h5-6,9H,3H2,1-2H3.
What are the key properties of CID 59628409?
CID 59628409 has a molecular weight of 141.96 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59628409 is sourced from PubChem (CID 59628409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).