CID 88582856

C9H15BO2 — CID 88582856

IUPAC—
SMILES[B][C@H]1CC2CC[C@@H](OCC)C2O1
InChIInChI=1S/C9H15BO2/c1-2-11-7-4-3-6-5-8(10)12-9(6)7/h6-9H,2-5H2,1H3/t6?,7-,8-,9?/m1/s1
InChIKeyQPBVWTLFINYWHT-OMRMXDSLSA-N
MW166.03 g/mol
LogP1.09
Rot. Bonds2

About CID 88582856

CID 88582856 (PubChem CID 88582856) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol.

Molecular Properties

Compound NameCID 88582856
PubChem CID88582856
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name—
SMILES[B][C@H]1CC2CC[C@@H](OCC)C2O1
InChIInChI=1S/C9H15BO2/c1-2-11-7-4-3-6-5-8(10)12-9(6)7/h6-9H,2-5H2,1H3/t6?,7-,8-,9?/m1/s1
InChIKeyQPBVWTLFINYWHT-OMRMXDSLSA-N
XLogP1.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88582856?
The IUPAC name of CID 88582856 (CID 88582856) is not available.
What is the SMILES notation for CID 88582856?
The canonical SMILES for CID 88582856 is [B][C@H]1CC2CC[C@@H](OCC)C2O1.
What is the InChIKey of CID 88582856?
The InChIKey is QPBVWTLFINYWHT-OMRMXDSLSA-N. The full InChI is InChI=1S/C9H15BO2/c1-2-11-7-4-3-6-5-8(10)12-9(6)7/h6-9H,2-5H2,1H3/t6?,7-,8-,9?/m1/s1.
What are the key properties of CID 88582856?
CID 88582856 has a molecular weight of 166.03 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582856 is sourced from PubChem (CID 88582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).