CID 123282622

C15H22BO4 — CID 123282622

IUPAC—
SMILESCOC(=O)Cc1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C15H22BO4/c1-14(2,18)15(3,4)20-16-12-8-6-11(7-9-12)10-13(17)19-5/h6-9,18H,10H2,1-5H3
InChIKeyAVOAAUYUMIRZGY-UHFFFAOYSA-N
MW277.15 g/mol
LogP1.21
Rot. Bonds6

About CID 123282622

CID 123282622 (PubChem CID 123282622) has the molecular formula C15H22BO4 and a molecular weight of 277.15 g/mol.

Molecular Properties

Compound NameCID 123282622
PubChem CID123282622
Molecular FormulaC15H22BO4
Molecular Weight277.15 g/mol
Exact Mass277.16
IUPAC Name—
SMILESCOC(=O)Cc1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C15H22BO4/c1-14(2,18)15(3,4)20-16-12-8-6-11(7-9-12)10-13(17)19-5/h6-9,18H,10H2,1-5H3
InChIKeyAVOAAUYUMIRZGY-UHFFFAOYSA-N
XLogP1.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 123282622?
The IUPAC name of CID 123282622 (CID 123282622) is not available.
What is the SMILES notation for CID 123282622?
The canonical SMILES for CID 123282622 is COC(=O)Cc1ccc([B]OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of CID 123282622?
The InChIKey is AVOAAUYUMIRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BO4/c1-14(2,18)15(3,4)20-16-12-8-6-11(7-9-12)10-13(17)19-5/h6-9,18H,10H2,1-5H3.
What are the key properties of CID 123282622?
CID 123282622 has a molecular weight of 277.15 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123282622 is sourced from PubChem (CID 123282622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).