methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C12H29B3O6 — CID 159863914

IUPACmethylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OCCCO1
InChIInChI=1S/C7H15BO2.C4H9BO2.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2(3)4/h1-5H3;2-4H2,1H3;3-4H,1H3
InChIKeyNRMMPCVTLOZWDS-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.34
Rot. Bonds

About methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 159863914) has the molecular formula C12H29B3O6 and a molecular weight of 301.79 g/mol. Its IUPAC name is methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
PubChem CID159863914
Molecular FormulaC12H29B3O6
Molecular Weight301.79 g/mol
Exact Mass302.22
IUPAC Namemethylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OCCCO1
InChIInChI=1S/C7H15BO2.C4H9BO2.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2(3)4/h1-5H3;2-4H2,1H3;3-4H,1H3
InChIKeyNRMMPCVTLOZWDS-UHFFFAOYSA-N
XLogP1.34
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The IUPAC name of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 159863914) is methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.
What is the SMILES notation for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The canonical SMILES for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is CB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OCCCO1.
What is the InChIKey of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The InChIKey is NRMMPCVTLOZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C4H9BO2.CH5BO2/c1-6(2)7(3,4)10-8(5)9-6;1-5-6-3-2-4-7-5;1-2(3)4/h1-5H3;2-4H2,1H3;3-4H,1H3.
What are the key properties of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 301.79 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159863914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).