CID 123139552

C13H20BO3 — CID 123139552

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(CO)c1
InChIInChI=1S/C13H20BO3/c1-12(2,16)13(3,4)17-14-11-7-5-6-10(8-11)9-15/h5-8,15-16H,9H2,1-4H3
InChIKeyPKZMDCCNGRSHIM-UHFFFAOYSA-N
MW235.11 g/mol
LogP0.99
Rot. Bonds5

About CID 123139552

CID 123139552 (PubChem CID 123139552) has the molecular formula C13H20BO3 and a molecular weight of 235.11 g/mol.

Molecular Properties

Compound NameCID 123139552
PubChem CID123139552
Molecular FormulaC13H20BO3
Molecular Weight235.11 g/mol
Exact Mass235.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(CO)c1
InChIInChI=1S/C13H20BO3/c1-12(2,16)13(3,4)17-14-11-7-5-6-10(8-11)9-15/h5-8,15-16H,9H2,1-4H3
InChIKeyPKZMDCCNGRSHIM-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 50.99
H-Bond Donors ≤ 52
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 123139552?
The IUPAC name of CID 123139552 (CID 123139552) is not available.
What is the SMILES notation for CID 123139552?
The canonical SMILES for CID 123139552 is CC(C)(O)C(C)(C)O[B]c1cccc(CO)c1.
What is the InChIKey of CID 123139552?
The InChIKey is PKZMDCCNGRSHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BO3/c1-12(2,16)13(3,4)17-14-11-7-5-6-10(8-11)9-15/h5-8,15-16H,9H2,1-4H3.
What are the key properties of CID 123139552?
CID 123139552 has a molecular weight of 235.11 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123139552 is sourced from PubChem (CID 123139552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).