2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane

C7H14B2O4 — CID 148778827

IUPAC2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane
SMILESCB1OCC(CB2OCCCO2)O1
InChIInChI=1S/C7H14B2O4/c1-8-12-6-7(13-8)5-9-10-3-2-4-11-9/h7H,2-6H2,1H3
InChIKeyOJWYVHFEAKEXHZ-UHFFFAOYSA-N
MW183.81 g/mol
LogP0.44
Rot. Bonds2

About 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane

2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane (PubChem CID 148778827) has the molecular formula C7H14B2O4 and a molecular weight of 183.81 g/mol. Its IUPAC name is 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane
PubChem CID148778827
Molecular FormulaC7H14B2O4
Molecular Weight183.81 g/mol
Exact Mass184.11
IUPAC Name2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane
SMILESCB1OCC(CB2OCCCO2)O1
InChIInChI=1S/C7H14B2O4/c1-8-12-6-7(13-8)5-9-10-3-2-4-11-9/h7H,2-6H2,1H3
InChIKeyOJWYVHFEAKEXHZ-UHFFFAOYSA-N
XLogP0.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.81
LogP ≤ 50.44
H-Bond Donors ≤ 50
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 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane (CID 148778827) is 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane is CB1OCC(CB2OCCCO2)O1.
What is the InChIKey of 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane?
The InChIKey is OJWYVHFEAKEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14B2O4/c1-8-12-6-7(13-8)5-9-10-3-2-4-11-9/h7H,2-6H2,1H3.
What are the key properties of 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane?
2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane has a molecular weight of 183.81 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3,2-dioxaborolan-4-yl)methyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 148778827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).