CID 176588650

C12H22BFO3 — CID 176588650

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)C(OC(C)C)[C@@]1(C)F
InChIInChI=1S/C12H22BFO3/c1-7(2)15-6-9-10(16-8(3)4)12(5,14)11(13)17-9/h7-11H,6H2,1-5H3/t9-,10?,11-,12-/m1/s1
InChIKeyHRJBJMFPFYIMAO-DBPBRPCRSA-N
MW244.11 g/mol
LogP1.83
Rot. Bonds5

About CID 176588650

CID 176588650 (PubChem CID 176588650) has the molecular formula C12H22BFO3 and a molecular weight of 244.11 g/mol.

Molecular Properties

Compound NameCID 176588650
PubChem CID176588650
Molecular FormulaC12H22BFO3
Molecular Weight244.11 g/mol
Exact Mass244.16
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)C(OC(C)C)[C@@]1(C)F
InChIInChI=1S/C12H22BFO3/c1-7(2)15-6-9-10(16-8(3)4)12(5,14)11(13)17-9/h7-11H,6H2,1-5H3/t9-,10?,11-,12-/m1/s1
InChIKeyHRJBJMFPFYIMAO-DBPBRPCRSA-N
XLogP1.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 176588650?
The IUPAC name of CID 176588650 (CID 176588650) is not available.
What is the SMILES notation for CID 176588650?
The canonical SMILES for CID 176588650 is [B][C@@H]1O[C@H](COC(C)C)C(OC(C)C)[C@@]1(C)F.
What is the InChIKey of CID 176588650?
The InChIKey is HRJBJMFPFYIMAO-DBPBRPCRSA-N. The full InChI is InChI=1S/C12H22BFO3/c1-7(2)15-6-9-10(16-8(3)4)12(5,14)11(13)17-9/h7-11H,6H2,1-5H3/t9-,10?,11-,12-/m1/s1.
What are the key properties of CID 176588650?
CID 176588650 has a molecular weight of 244.11 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176588650 is sourced from PubChem (CID 176588650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).