3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol

C12H26B2O4 — CID 87171262

IUPAC3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)O/B=B\OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H26B2O4/c1-9(2,15)11(5,6)17-13-14-18-12(7,8)10(3,4)16/h15-16H,1-8H3
InChIKeyHLBIRJIPLXYWHO-UHFFFAOYSA-N
MW255.96 g/mol
LogP1.27
Rot. Bonds6

About 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol

3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol (PubChem CID 87171262) has the molecular formula C12H26B2O4 and a molecular weight of 255.96 g/mol. Its IUPAC name is 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol
PubChem CID87171262
Molecular FormulaC12H26B2O4
Molecular Weight255.96 g/mol
Exact Mass256.20
IUPAC Name3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)O/B=B\OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H26B2O4/c1-9(2,15)11(5,6)17-13-14-18-12(7,8)10(3,4)16/h15-16H,1-8H3
InChIKeyHLBIRJIPLXYWHO-UHFFFAOYSA-N
XLogP1.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.96
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol (CID 87171262) is 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)O/B=B\OC(C)(C)C(C)(C)O.
What is the InChIKey of 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol?
The InChIKey is HLBIRJIPLXYWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26B2O4/c1-9(2,15)11(5,6)17-13-14-18-12(7,8)10(3,4)16/h15-16H,1-8H3.
What are the key properties of 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol?
3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol has a molecular weight of 255.96 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranylideneboranyloxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 87171262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).