CID 23574176

C5H9BO — CID 23574176

IUPAC—
SMILES[B]C1CCCCO1
InChIInChI=1S/C5H9BO/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyOTICMVRGQVWBBH-UHFFFAOYSA-N
MW95.94 g/mol
LogP0.68
Rot. Bonds

About CID 23574176

CID 23574176 (PubChem CID 23574176) has the molecular formula C5H9BO and a molecular weight of 95.94 g/mol.

Molecular Properties

Compound NameCID 23574176
PubChem CID23574176
Molecular FormulaC5H9BO
Molecular Weight95.94 g/mol
Exact Mass96.07
IUPAC Name—
SMILES[B]C1CCCCO1
InChIInChI=1S/C5H9BO/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyOTICMVRGQVWBBH-UHFFFAOYSA-N
XLogP0.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.94
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 23574176?
The IUPAC name of CID 23574176 (CID 23574176) is not available.
What is the SMILES notation for CID 23574176?
The canonical SMILES for CID 23574176 is [B]C1CCCCO1.
What is the InChIKey of CID 23574176?
The InChIKey is OTICMVRGQVWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO/c6-5-3-1-2-4-7-5/h5H,1-4H2.
What are the key properties of CID 23574176?
CID 23574176 has a molecular weight of 95.94 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23574176 is sourced from PubChem (CID 23574176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).