5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane

C8H17BO3 — CID 13157926

IUPAC5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCOC1(C)COB(C(C)C)OC1
InChIInChI=1S/C8H17BO3/c1-7(2)9-11-5-8(3,10-4)6-12-9/h7H,5-6H2,1-4H3
InChIKeyHMJFIUBZKQVZFB-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.34
Rot. Bonds2

About 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane

5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 13157926) has the molecular formula C8H17BO3 and a molecular weight of 172.03 g/mol. Its IUPAC name is 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID13157926
Molecular FormulaC8H17BO3
Molecular Weight172.03 g/mol
Exact Mass172.13
IUPAC Name5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCOC1(C)COB(C(C)C)OC1
InChIInChI=1S/C8H17BO3/c1-7(2)9-11-5-8(3,10-4)6-12-9/h7H,5-6H2,1-4H3
InChIKeyHMJFIUBZKQVZFB-UHFFFAOYSA-N
XLogP1.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropyl-5-methyl-5-methoxy-methyl-1,3,2-dioxaborinane
CID 133065054
2-Methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane
CID 171454067
CID 173790701
CID 173790701
CID 173889859
CID 173889859
5-Methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane
CID 13157938
5,5-Dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3,2-dioxaborinane
CID 133667446

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 13157926) is 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane is COC1(C)COB(C(C)C)OC1.
What is the InChIKey of 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is HMJFIUBZKQVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3/c1-7(2)9-11-5-8(3,10-4)6-12-9/h7H,5-6H2,1-4H3.
What are the key properties of 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 172.03 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 13157926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).