CID 59923299

C6H11B2O2 — CID 59923299

IUPAC—
SMILES[B][B]COC(=O)C(C)CC
InChIInChI=1S/C6H11B2O2/c1-3-5(2)6(9)10-4-8-7/h5H,3-4H2,1-2H3
InChIKeyPSOWQPQETTZPPN-UHFFFAOYSA-N
MW136.78 g/mol
LogP0.32
Rot. Bonds4

About CID 59923299

CID 59923299 (PubChem CID 59923299) has the molecular formula C6H11B2O2 and a molecular weight of 136.78 g/mol.

Molecular Properties

Compound NameCID 59923299
PubChem CID59923299
Molecular FormulaC6H11B2O2
Molecular Weight136.78 g/mol
Exact Mass137.09
IUPAC Name—
SMILES[B][B]COC(=O)C(C)CC
InChIInChI=1S/C6H11B2O2/c1-3-5(2)6(9)10-4-8-7/h5H,3-4H2,1-2H3
InChIKeyPSOWQPQETTZPPN-UHFFFAOYSA-N
XLogP0.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.78
LogP ≤ 50.32
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 59923299?
The IUPAC name of CID 59923299 (CID 59923299) is not available.
What is the SMILES notation for CID 59923299?
The canonical SMILES for CID 59923299 is [B][B]COC(=O)C(C)CC.
What is the InChIKey of CID 59923299?
The InChIKey is PSOWQPQETTZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11B2O2/c1-3-5(2)6(9)10-4-8-7/h5H,3-4H2,1-2H3.
What are the key properties of CID 59923299?
CID 59923299 has a molecular weight of 136.78 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59923299 is sourced from PubChem (CID 59923299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).