CID 59076971

C9H17BO2 — CID 59076971

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-RNFRBKRXSA-N
MW168.04 g/mol
LogP0.92
Rot. Bonds1

About CID 59076971

CID 59076971 (PubChem CID 59076971) has the molecular formula C9H17BO2 and a molecular weight of 168.04 g/mol.

Molecular Properties

Compound NameCID 59076971
PubChem CID59076971
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-RNFRBKRXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 59076971?
The IUPAC name of CID 59076971 (CID 59076971) is not available.
What is the SMILES notation for CID 59076971?
The canonical SMILES for CID 59076971 is [B][C@@H]1O[C@H](CO)C(C)(C)C1(C)C.
What is the InChIKey of CID 59076971?
The InChIKey is BWCCEOHFKNJVBB-RNFRBKRXSA-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 59076971?
CID 59076971 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 59076971 is sourced from PubChem (CID 59076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).