CID 89141546

C5H9BO3 — CID 89141546

IUPAC—
SMILES[B][C@@H]1OCC(OC)C1O
InChIInChI=1S/C5H9BO3/c1-8-3-2-9-5(6)4(3)7/h3-5,7H,2H2,1H3/t3?,4?,5-/m1/s1
InChIKeyQKXHEOPDPACBPC-ZAGMFXPOSA-N
MW127.94 g/mol
LogP-1.11
Rot. Bonds1

About CID 89141546

CID 89141546 (PubChem CID 89141546) has the molecular formula C5H9BO3 and a molecular weight of 127.94 g/mol.

Molecular Properties

Compound NameCID 89141546
PubChem CID89141546
Molecular FormulaC5H9BO3
Molecular Weight127.94 g/mol
Exact Mass128.06
IUPAC Name—
SMILES[B][C@@H]1OCC(OC)C1O
InChIInChI=1S/C5H9BO3/c1-8-3-2-9-5(6)4(3)7/h3-5,7H,2H2,1H3/t3?,4?,5-/m1/s1
InChIKeyQKXHEOPDPACBPC-ZAGMFXPOSA-N
XLogP-1.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.94
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
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 89141546?
The IUPAC name of CID 89141546 (CID 89141546) is not available.
What is the SMILES notation for CID 89141546?
The canonical SMILES for CID 89141546 is [B][C@@H]1OCC(OC)C1O.
What is the InChIKey of CID 89141546?
The InChIKey is QKXHEOPDPACBPC-ZAGMFXPOSA-N. The full InChI is InChI=1S/C5H9BO3/c1-8-3-2-9-5(6)4(3)7/h3-5,7H,2H2,1H3/t3?,4?,5-/m1/s1.
What are the key properties of CID 89141546?
CID 89141546 has a molecular weight of 127.94 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89141546 is sourced from PubChem (CID 89141546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).