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

C22H50B4O8 — CID 158830560

IUPACmethylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)CC(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/C8H17BO2.C7H15BO2.C6H13BO2.CH5BO2/c1-7(2)6-8(3,4)11-9(5)10-7;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-2(3)4/h6H2,1-5H3;1-5H3;4-5H2,1-3H3;3-4H,1H3
InChIKeyIWZJKHVTPXAZKM-UHFFFAOYSA-N
MW485.88 g/mol
LogP4.07
Rot. Bonds

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

methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 158830560) has the molecular formula C22H50B4O8 and a molecular weight of 485.88 g/mol. Its IUPAC name is methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Namemethylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
PubChem CID158830560
Molecular FormulaC22H50B4O8
Molecular Weight485.88 g/mol
Exact Mass486.39
IUPAC Namemethylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)CC(C)(C)O1.CB1OCC(C)(C)CO1
InChIInChI=1S/C8H17BO2.C7H15BO2.C6H13BO2.CH5BO2/c1-7(2)6-8(3,4)11-9(5)10-7;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-2(3)4/h6H2,1-5H3;1-5H3;4-5H2,1-3H3;3-4H,1H3
InChIKeyIWZJKHVTPXAZKM-UHFFFAOYSA-N
XLogP4.07
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 158830560) is methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB(O)O.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)CC(C)(C)O1.CB1OCC(C)(C)CO1.
What is the InChIKey of methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
The InChIKey is IWZJKHVTPXAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO2.C7H15BO2.C6H13BO2.CH5BO2/c1-7(2)6-8(3,4)11-9(5)10-7;1-6(2)7(3,4)10-8(5)9-6;1-6(2)4-8-7(3)9-5-6;1-2(3)4/h6H2,1-5H3;1-5H3;4-5H2,1-3H3;3-4H,1H3.
What are the key properties of methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane has a molecular weight of 485.88 g/mol, XLogP of 4.07, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 158830560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).