4-methyl-1,3,2-dioxaborinane

C4H8BO2 — CID 15329076

IUPAC—
SMILESCC1CCO[B]O1
InChIInChI=1S/C4H8BO2/c1-4-2-3-6-5-7-4/h4H,2-3H2,1H3
InChIKeyXREFJCKLTPDUPD-UHFFFAOYSA-N
MW98.92 g/mol
LogP0.35
Rot. Bonds

About 4-methyl-1,3,2-dioxaborinane

4-methyl-1,3,2-dioxaborinane (PubChem CID 15329076) has the molecular formula C4H8BO2 and a molecular weight of 98.92 g/mol.

Molecular Properties

Compound Name4-methyl-1,3,2-dioxaborinane
PubChem CID15329076
Molecular FormulaC4H8BO2
Molecular Weight98.92 g/mol
Exact Mass99.06
IUPAC Name—
SMILESCC1CCO[B]O1
InChIInChI=1S/C4H8BO2/c1-4-2-3-6-5-7-4/h4H,2-3H2,1H3
InChIKeyXREFJCKLTPDUPD-UHFFFAOYSA-N
XLogP0.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.92
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,2-Dioxaborinane, 2-ethyl-4-methyl-
CID 574715
4-Methyl-1,3,2-dioxaborinan-2-ol
CID 13695593
2,4-Dimethyl-1,3,2-dioxaborinane
CID 23572285
2,4,6-Trimethyl-1,3,2-dioxaborinane
CID 68045810
1,3,2-Dioxaborinane, 2-butoxy-4-methyl-
CID 582093
4,5-Dimethyl-1,3,2-dioxaborinane
CID 129875412
CID 314350
CID 314350
1,3,2-Dioxaborinane, 2-(1-methylbutoxy)-
CID 582252
1,3,2-Dioxaborinane, 4,6-dimethyl-2-(1-methylbutoxy)-
CID 593838
(4R)-2-ethyl-4-methyl-1,3,2-dioxaborinane
CID 642684
2-Isopropoxy-1,3,2-dioxaborinane
CID 11321004
4-Methyl-2-[(propan-2-yl)oxy]-1,3,2-dioxaborinane
CID 12493144

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,2-dioxaborinane?
The IUPAC name of 4-methyl-1,3,2-dioxaborinane (CID 15329076) is not available.
What is the SMILES notation for 4-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 4-methyl-1,3,2-dioxaborinane is CC1CCO[B]O1.
What is the InChIKey of 4-methyl-1,3,2-dioxaborinane?
The InChIKey is XREFJCKLTPDUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BO2/c1-4-2-3-6-5-7-4/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-1,3,2-dioxaborinane?
4-methyl-1,3,2-dioxaborinane has a molecular weight of 98.92 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 15329076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).