CID 59770896

C9H15BO2 — CID 59770896

IUPAC—
SMILES[B][C@H]1C=CC(COC)C(OC)C1
InChIInChI=1S/C9H15BO2/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9?/m0/s1
InChIKeyIYNBABIPPMVQKA-MGURRDGZSA-N
MW166.03 g/mol
LogP1.18
Rot. Bonds3

About CID 59770896

CID 59770896 (PubChem CID 59770896) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol.

Molecular Properties

Compound NameCID 59770896
PubChem CID59770896
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name—
SMILES[B][C@H]1C=CC(COC)C(OC)C1
InChIInChI=1S/C9H15BO2/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9?/m0/s1
InChIKeyIYNBABIPPMVQKA-MGURRDGZSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59770896?
The IUPAC name of CID 59770896 (CID 59770896) is not available.
What is the SMILES notation for CID 59770896?
The canonical SMILES for CID 59770896 is [B][C@H]1C=CC(COC)C(OC)C1.
What is the InChIKey of CID 59770896?
The InChIKey is IYNBABIPPMVQKA-MGURRDGZSA-N. The full InChI is InChI=1S/C9H15BO2/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-4,7-9H,5-6H2,1-2H3/t7?,8-,9?/m0/s1.
What are the key properties of CID 59770896?
CID 59770896 has a molecular weight of 166.03 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59770896 is sourced from PubChem (CID 59770896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).