CID 166464887

C12H15BO3 — CID 166464887

IUPAC—
SMILESCC.[B]C(=O)OCC(=O)C1=CC2CC2C=C1
InChIInChI=1S/C10H9BO3.C2H6/c11-10(13)14-5-9(12)7-2-1-6-3-8(6)4-7;1-2/h1-2,4,6,8H,3,5H2;1-2H3
InChIKeyGDFAIHLKPSUOBK-UHFFFAOYSA-N
MW218.06 g/mol
LogP2.02
Rot. Bonds3

About CID 166464887

CID 166464887 (PubChem CID 166464887) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol.

Molecular Properties

Compound NameCID 166464887
PubChem CID166464887
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name—
SMILESCC.[B]C(=O)OCC(=O)C1=CC2CC2C=C1
InChIInChI=1S/C10H9BO3.C2H6/c11-10(13)14-5-9(12)7-2-1-6-3-8(6)4-7;1-2/h1-2,4,6,8H,3,5H2;1-2H3
InChIKeyGDFAIHLKPSUOBK-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 52.02
H-Bond Donors ≤ 50
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 166464887?
The IUPAC name of CID 166464887 (CID 166464887) is not available.
What is the SMILES notation for CID 166464887?
The canonical SMILES for CID 166464887 is CC.[B]C(=O)OCC(=O)C1=CC2CC2C=C1.
What is the InChIKey of CID 166464887?
The InChIKey is GDFAIHLKPSUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BO3.C2H6/c11-10(13)14-5-9(12)7-2-1-6-3-8(6)4-7;1-2/h1-2,4,6,8H,3,5H2;1-2H3.
What are the key properties of CID 166464887?
CID 166464887 has a molecular weight of 218.06 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166464887 is sourced from PubChem (CID 166464887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).