2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

C18H30B2O4 — CID 170582116

IUPAC2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2.C9H19BO2/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/h3-7H,1-2H3;7H,1-6H3
InChIKeyJJUVJBDEARHEBR-UHFFFAOYSA-N
MW332.06 g/mol
LogP4.84
Rot. Bonds2

About 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 170582116) has the molecular formula C18H30B2O4 and a molecular weight of 332.06 g/mol. Its IUPAC name is 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
PubChem CID170582116
Molecular FormulaC18H30B2O4
Molecular Weight332.06 g/mol
Exact Mass332.23
IUPAC Name2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2.C9H19BO2/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/h3-7H,1-2H3;7H,1-6H3
InChIKeyJJUVJBDEARHEBR-UHFFFAOYSA-N
XLogP4.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (CID 170582116) is 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1Oc2ccccc2O1.
What is the InChIKey of 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is JJUVJBDEARHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2.C9H19BO2/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/h3-7H,1-2H3;7H,1-6H3.
What are the key properties of 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 332.06 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 170582116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).