5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane

C8H17BO4 — CID 13157938

IUPAC5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane
SMILESCCCOB1OCC(C)(OC)CO1
InChIInChI=1S/C8H17BO4/c1-4-5-11-9-12-6-8(2,10-3)7-13-9/h4-7H2,1-3H3
InChIKeyDDIIOGWFPRYLCG-UHFFFAOYSA-N
MW188.03 g/mol
LogP0.85
Rot. Bonds4

About 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane

5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane (PubChem CID 13157938) has the molecular formula C8H17BO4 and a molecular weight of 188.03 g/mol. Its IUPAC name is 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane
PubChem CID13157938
Molecular FormulaC8H17BO4
Molecular Weight188.03 g/mol
Exact Mass188.12
IUPAC Name5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane
SMILESCCCOB1OCC(C)(OC)CO1
InChIInChI=1S/C8H17BO4/c1-4-5-11-9-12-6-8(2,10-3)7-13-9/h4-7H2,1-3H3
InChIKeyDDIIOGWFPRYLCG-UHFFFAOYSA-N
XLogP0.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.03
LogP ≤ 50.85
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 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane?
The IUPAC name of 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane (CID 13157938) is 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane.
What is the SMILES notation for 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane?
The canonical SMILES for 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane is CCCOB1OCC(C)(OC)CO1.
What is the InChIKey of 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane?
The InChIKey is DDIIOGWFPRYLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO4/c1-4-5-11-9-12-6-8(2,10-3)7-13-9/h4-7H2,1-3H3.
What are the key properties of 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane?
5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane has a molecular weight of 188.03 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-2-propoxy-1,3,2-dioxaborinane is sourced from PubChem (CID 13157938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).