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

C17H37B3O6 — CID 158484550

IUPAC2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1
InChIInChI=1S/C7H15BO2.C6H13BO2.C4H9BO2/c1-6(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/h1-5H3;4-5H2,1-3H3;2-4H2,1H3
InChIKeyHHXVPKXQYPFNJZ-UHFFFAOYSA-N
MW369.91 g/mol
LogP3.43
Rot. Bonds

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

2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (PubChem CID 158484550) has the molecular formula C17H37B3O6 and a molecular weight of 369.91 g/mol. Its IUPAC name is 2-methyl-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 Name2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
PubChem CID158484550
Molecular FormulaC17H37B3O6
Molecular Weight369.91 g/mol
Exact Mass370.29
IUPAC Name2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1
InChIInChI=1S/C7H15BO2.C6H13BO2.C4H9BO2/c1-6(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/h1-5H3;4-5H2,1-3H3;2-4H2,1H3
InChIKeyHHXVPKXQYPFNJZ-UHFFFAOYSA-N
XLogP3.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 2-methyl-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 2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane (CID 158484550) is 2-methyl-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 2-methyl-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 2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane is CB1OC(C)(C)C(C)(C)O1.CB1OCC(C)(C)CO1.CB1OCCCO1.
What is the InChIKey of 2-methyl-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 HHXVPKXQYPFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C6H13BO2.C4H9BO2/c1-6(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/h1-5H3;4-5H2,1-3H3;2-4H2,1H3.
What are the key properties of 2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane?
2-methyl-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 369.91 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 158484550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).