CID 58127591

C4H10BO — CID 58127591

IUPAC—
SMILESCC[B]COC
InChIInChI=1S/C4H10BO/c1-3-5-4-6-2/h3-4H2,1-2H3
InChIKeyLMIQPJFVLGZYAY-UHFFFAOYSA-N
MW84.93 g/mol
LogP0.73
Rot. Bonds3

About CID 58127591

CID 58127591 (PubChem CID 58127591) has the molecular formula C4H10BO and a molecular weight of 84.93 g/mol.

Molecular Properties

Compound NameCID 58127591
PubChem CID58127591
Molecular FormulaC4H10BO
Molecular Weight84.93 g/mol
Exact Mass85.08
IUPAC Name—
SMILESCC[B]COC
InChIInChI=1S/C4H10BO/c1-3-5-4-6-2/h3-4H2,1-2H3
InChIKeyLMIQPJFVLGZYAY-UHFFFAOYSA-N
XLogP0.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.93
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 58127591?
The IUPAC name of CID 58127591 (CID 58127591) is not available.
What is the SMILES notation for CID 58127591?
The canonical SMILES for CID 58127591 is CC[B]COC.
What is the InChIKey of CID 58127591?
The InChIKey is LMIQPJFVLGZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BO/c1-3-5-4-6-2/h3-4H2,1-2H3.
What are the key properties of CID 58127591?
CID 58127591 has a molecular weight of 84.93 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58127591 is sourced from PubChem (CID 58127591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).