CID 87139687

C6H12B2O4 — CID 87139687

IUPAC—
SMILESCO[B]OCCCC[B]C(=O)O
InChIInChI=1S/C6H12B2O4/c1-11-8-12-5-3-2-4-7-6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyVTCLIQVHYNFJQN-UHFFFAOYSA-N
MW169.78 g/mol
LogP0.76
Rot. Bonds8

About CID 87139687

CID 87139687 (PubChem CID 87139687) has the molecular formula C6H12B2O4 and a molecular weight of 169.78 g/mol.

Molecular Properties

Compound NameCID 87139687
PubChem CID87139687
Molecular FormulaC6H12B2O4
Molecular Weight169.78 g/mol
Exact Mass170.09
IUPAC Name—
SMILESCO[B]OCCCC[B]C(=O)O
InChIInChI=1S/C6H12B2O4/c1-11-8-12-5-3-2-4-7-6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyVTCLIQVHYNFJQN-UHFFFAOYSA-N
XLogP0.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.78
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87139687?
The IUPAC name of CID 87139687 (CID 87139687) is not available.
What is the SMILES notation for CID 87139687?
The canonical SMILES for CID 87139687 is CO[B]OCCCC[B]C(=O)O.
What is the InChIKey of CID 87139687?
The InChIKey is VTCLIQVHYNFJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12B2O4/c1-11-8-12-5-3-2-4-7-6(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of CID 87139687?
CID 87139687 has a molecular weight of 169.78 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87139687 is sourced from PubChem (CID 87139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).