5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

C29H56B4O8 — CID 161457528

IUPAC5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B(O)O.CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.CC(C)B1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2.C9H19BO2.C8H17BO2.C3H9BO2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4(5)6/h3-7H,1-2H3;7H,1-6H3;7H,5-6H2,1-4H3;3,5-6H,1-2H3
InChIKeyWBIWJQYVSIIBAE-UHFFFAOYSA-N
MW576.01 g/mol
LogP6.67
Rot. Bonds4

About 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 161457528) has the molecular formula C29H56B4O8 and a molecular weight of 576.01 g/mol. Its IUPAC name is 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
PubChem CID161457528
Molecular FormulaC29H56B4O8
Molecular Weight576.01 g/mol
Exact Mass576.43
IUPAC Name5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B(O)O.CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.CC(C)B1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2.C9H19BO2.C8H17BO2.C3H9BO2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4(5)6/h3-7H,1-2H3;7H,1-6H3;7H,5-6H2,1-4H3;3,5-6H,1-2H3
InChIKeyWBIWJQYVSIIBAE-UHFFFAOYSA-N
XLogP6.67
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 170582116
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
propan-2-ylselanylbenzene;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 154665724
4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 165079137
2-(1-bromoethyl)-1,3,2-benzodioxaborole
CID 14922654
4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane
CID 101043912
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
(E)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 102452468
2-butan-2-yl-5,5-dimethyl-1,3,2-dioxaborinane
CID 15256202
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
(2,6-dimethylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanol
CID 154711839
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (CID 161457528) is 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is CC(C)B(O)O.CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.CC(C)B1Oc2ccccc2O1.
What is the InChIKey of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is WBIWJQYVSIIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2.C9H19BO2.C8H17BO2.C3H9BO2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4(5)6/h3-7H,1-2H3;7H,1-6H3;7H,5-6H2,1-4H3;3,5-6H,1-2H3.
What are the key properties of 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 576.01 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-propan-2-yl-1,3,2-benzodioxaborole;propan-2-ylboronic acid;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 161457528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).