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

C25H53B3O6 — CID 142405759

IUPAC5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1OCC(C)(C)CO1.CC1CC(C)(C)OB(C(C)C)O1.CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H19BO2.2C8H17BO2/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;1-6-9-10-7(2,3)8(4,5)11-9/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3
InChIKeyAMKLVCPQSCNFHY-UHFFFAOYSA-N
MW482.13 g/mol
LogP6.54
Rot. Bonds3

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

5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 142405759) has the molecular formula C25H53B3O6 and a molecular weight of 482.13 g/mol. Its IUPAC name is 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID142405759
Molecular FormulaC25H53B3O6
Molecular Weight482.13 g/mol
Exact Mass482.41
IUPAC Name5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCC(C)B1OCC(C)(C)CO1.CC1CC(C)(C)OB(C(C)C)O1.CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H19BO2.2C8H17BO2/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;1-6-9-10-7(2,3)8(4,5)11-9/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3
InChIKeyAMKLVCPQSCNFHY-UHFFFAOYSA-N
XLogP6.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.13
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 142405759) is 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is CC(C)B1OCC(C)(C)CO1.CC1CC(C)(C)OB(C(C)C)O1.CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is AMKLVCPQSCNFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2.2C8H17BO2/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;1-6-9-10-7(2,3)8(4,5)11-9/h7-8H,6H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3.
What are the key properties of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane?
5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 482.13 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 142405759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).