methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane

C28H64B6O12 — CID 157344866

IUPACmethylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.CB1OCCO1
InChIInChI=1S/2C7H15BO2.C6H13BO2.C4H9BO2.C3H7BO2.CH5BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;1-2(3)4/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3;2-4H2,1H3;2-3H2,1H3;3-4H,1H3
InChIKeyBGVISSFTXATSHQ-UHFFFAOYSA-N
MW657.68 g/mol
LogP4.38
Rot. Bonds

About methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane

methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 157344866) has the molecular formula C28H64B6O12 and a molecular weight of 657.68 g/mol. Its IUPAC name is methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Namemethylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
PubChem CID157344866
Molecular FormulaC28H64B6O12
Molecular Weight657.68 g/mol
Exact Mass658.50
IUPAC Namemethylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.CB1OCCO1
InChIInChI=1S/2C7H15BO2.C6H13BO2.C4H9BO2.C3H7BO2.CH5BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;1-2(3)4/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3;2-4H2,1H3;2-3H2,1H3;3-4H,1H3
InChIKeyBGVISSFTXATSHQ-UHFFFAOYSA-N
XLogP4.38
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 157344866) is methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)CC(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.CB1OCCO1.
What is the InChIKey of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The InChIKey is BGVISSFTXATSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15BO2.C6H13BO2.C4H9BO2.C3H7BO2.CH5BO2/c1-6-5-7(2,3)10-8(4)9-6;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;1-2(3)4/h6H,5H2,1-4H3;1-5H3;4-5H2,1-3H3;2-4H2,1H3;2-3H2,1H3;3-4H,1H3.
What are the key properties of methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane?
methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane has a molecular weight of 657.68 g/mol, XLogP of 4.38, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,4,4,6-tetramethyl-1,3,2-dioxaborinane;2,5,5-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 157344866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).