5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane

C9H19BO3 — CID 13157929

IUPAC5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCOCC1(C)COB(C(C)C)OC1
InChIInChI=1S/C9H19BO3/c1-8(2)10-12-6-9(3,5-11-4)7-13-10/h8H,5-7H2,1-4H3
InChIKeyNHVGFAHOEQYNSJ-UHFFFAOYSA-N
MW186.06 g/mol
LogP1.58
Rot. Bonds3

About 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane

5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 13157929) has the molecular formula C9H19BO3 and a molecular weight of 186.06 g/mol. Its IUPAC name is 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID13157929
Molecular FormulaC9H19BO3
Molecular Weight186.06 g/mol
Exact Mass186.14
IUPAC Name5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCOCC1(C)COB(C(C)C)OC1
InChIInChI=1S/C9H19BO3/c1-8(2)10-12-6-9(3,5-11-4)7-13-10/h8H,5-7H2,1-4H3
InChIKeyNHVGFAHOEQYNSJ-UHFFFAOYSA-N
XLogP1.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.06
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 13157929) is 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane is COCC1(C)COB(C(C)C)OC1.
What is the InChIKey of 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is NHVGFAHOEQYNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO3/c1-8(2)10-12-6-9(3,5-11-4)7-13-10/h8H,5-7H2,1-4H3.
What are the key properties of 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 186.06 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-5-methyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 13157929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).