2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate

C18H28BBrO4 — CID 134905077

IUPAC2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate
SMILESCC(C)OB(OC(C)C)c1cc(Br)ccc1C(=O)OCC(C)(C)C
InChIInChI=1S/C18H28BBrO4/c1-12(2)23-19(24-13(3)4)16-10-14(20)8-9-15(16)17(21)22-11-18(5,6)7/h8-10,12-13H,11H2,1-7H3
InChIKeySDZZILRKJDFEHO-UHFFFAOYSA-N
MW399.13 g/mol
LogP4.20
Rot. Bonds7

About 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate

2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate (PubChem CID 134905077) has the molecular formula C18H28BBrO4 and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate
PubChem CID134905077
Molecular FormulaC18H28BBrO4
Molecular Weight399.13 g/mol
Exact Mass398.13
IUPAC Name2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate
SMILESCC(C)OB(OC(C)C)c1cc(Br)ccc1C(=O)OCC(C)(C)C
InChIInChI=1S/C18H28BBrO4/c1-12(2)23-19(24-13(3)4)16-10-14(20)8-9-15(16)17(21)22-11-18(5,6)7/h8-10,12-13H,11H2,1-7H3
InChIKeySDZZILRKJDFEHO-UHFFFAOYSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 54.20
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 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate?
The IUPAC name of 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate (CID 134905077) is 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate?
The canonical SMILES for 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate is CC(C)OB(OC(C)C)c1cc(Br)ccc1C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate?
The InChIKey is SDZZILRKJDFEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BBrO4/c1-12(2)23-19(24-13(3)4)16-10-14(20)8-9-15(16)17(21)22-11-18(5,6)7/h8-10,12-13H,11H2,1-7H3.
What are the key properties of 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate?
2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate has a molecular weight of 399.13 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate is sourced from PubChem (CID 134905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).