4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane

C31H66B4O8 — CID 158194239

IUPAC4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1OCC(C)(C)CO1.CC(C)B1OCCCO1.CC1CC(C)(C)OB(C(C)C)O1.CC1CC(C)OB(C(C)C)O1
InChIInChI=1S/C9H19BO2.2C8H17BO2.C6H13BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)7-8-4-3-5-9-7/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6-8H,5H2,1-4H3;6H,3-5H2,1-2H3
InChIKeyGADJOYKKCIAEHX-UHFFFAOYSA-N
MW610.11 g/mol
LogP7.87
Rot. Bonds4

About 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane

4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 158194239) has the molecular formula C31H66B4O8 and a molecular weight of 610.11 g/mol. Its IUPAC name is 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID158194239
Molecular FormulaC31H66B4O8
Molecular Weight610.11 g/mol
Exact Mass610.51
IUPAC Name4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1OCC(C)(C)CO1.CC(C)B1OCCCO1.CC1CC(C)(C)OB(C(C)C)O1.CC1CC(C)OB(C(C)C)O1
InChIInChI=1S/C9H19BO2.2C8H17BO2.C6H13BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)7-8-4-3-5-9-7/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6-8H,5H2,1-4H3;6H,3-5H2,1-2H3
InChIKeyGADJOYKKCIAEHX-UHFFFAOYSA-N
XLogP7.87
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 158194239) is 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is CC(C)B1OCC(C)(C)CO1.CC(C)B1OCCCO1.CC1CC(C)(C)OB(C(C)C)O1.CC1CC(C)OB(C(C)C)O1.
What is the InChIKey of 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is GADJOYKKCIAEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2.2C8H17BO2.C6H13BO2/c1-7(2)10-11-8(3)6-9(4,5)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)7-8-4-3-5-9-7/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6-8H,5H2,1-4H3;6H,3-5H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 610.11 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-dioxaborinane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 158194239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).