CID 91532647

C9H17BO2 — CID 91532647

IUPAC—
SMILES[B][C@H]1O[C@H](CO)C(C)(C)C1(C)C
InChIInChI=1S/C9H17BO2/c1-8(2)6(5-11)12-7(10)9(8,3)4/h6-7,11H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyBWCCEOHFKNJVBB-RQJHMYQMSA-N
MW168.04 g/mol
LogP0.92
Rot. Bonds1

About CID 91532647

CID 91532647 (PubChem CID 91532647) has the molecular formula C9H17BO2 and a molecular weight of 168.04 g/mol.

Molecular Properties

Compound NameCID 91532647
PubChem CID91532647
Molecular FormulaC9H17BO2
Molecular Weight168.04 g/mol
Exact Mass168.13
IUPAC Name—
SMILES[B][C@H]1O[C@H](CO)C(C)(C)C1(C)C
InChIInChI=1S/C9H17BO2/c1-8(2)6(5-11)12-7(10)9(8,3)4/h6-7,11H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyBWCCEOHFKNJVBB-RQJHMYQMSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.04
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 91532647 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 91532647?
The IUPAC name of CID 91532647 (CID 91532647) is not available.
What is the SMILES notation for CID 91532647?
The canonical SMILES for CID 91532647 is [B][C@H]1O[C@H](CO)C(C)(C)C1(C)C.
What is the InChIKey of CID 91532647?
The InChIKey is BWCCEOHFKNJVBB-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17BO2/c1-8(2)6(5-11)12-7(10)9(8,3)4/h6-7,11H,5H2,1-4H3/t6-,7+/m1/s1.
What are the key properties of CID 91532647?
CID 91532647 has a molecular weight of 168.04 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91532647 is sourced from PubChem (CID 91532647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).