CID 59968605

C5H9BO — CID 59968605

IUPAC—
SMILES[B][C@H]1CC[C@@H](C)O1
InChIInChI=1S/C5H9BO/c1-4-2-3-5(6)7-4/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyTXJIPJZKRZIKGQ-RFZPGFLSSA-N
MW95.94 g/mol
LogP0.68
Rot. Bonds

About CID 59968605

CID 59968605 (PubChem CID 59968605) has the molecular formula C5H9BO and a molecular weight of 95.94 g/mol.

Molecular Properties

Compound NameCID 59968605
PubChem CID59968605
Molecular FormulaC5H9BO
Molecular Weight95.94 g/mol
Exact Mass96.07
IUPAC Name—
SMILES[B][C@H]1CC[C@@H](C)O1
InChIInChI=1S/C5H9BO/c1-4-2-3-5(6)7-4/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyTXJIPJZKRZIKGQ-RFZPGFLSSA-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 59968605?
The IUPAC name of CID 59968605 (CID 59968605) is not available.
What is the SMILES notation for CID 59968605?
The canonical SMILES for CID 59968605 is [B][C@H]1CC[C@@H](C)O1.
What is the InChIKey of CID 59968605?
The InChIKey is TXJIPJZKRZIKGQ-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H9BO/c1-4-2-3-5(6)7-4/h4-5H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of CID 59968605?
CID 59968605 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 59968605 is sourced from PubChem (CID 59968605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).