4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane

C13H19BO2 — CID 177091205

IUPAC4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CC1COB(c2ccccc2)O1
InChIInChI=1S/C13H19BO2/c1-13(2,3)9-12-10-15-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyLSXRLUDNEXVNDY-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.23
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane

4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane (PubChem CID 177091205) has the molecular formula C13H19BO2 and a molecular weight of 218.11 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane
PubChem CID177091205
Molecular FormulaC13H19BO2
Molecular Weight218.11 g/mol
Exact Mass218.15
IUPAC Name4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CC1COB(c2ccccc2)O1
InChIInChI=1S/C13H19BO2/c1-13(2,3)9-12-10-15-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyLSXRLUDNEXVNDY-UHFFFAOYSA-N
XLogP2.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane (CID 177091205) is 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane is CC(C)(C)CC1COB(c2ccccc2)O1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane?
The InChIKey is LSXRLUDNEXVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c1-13(2,3)9-12-10-15-14(16-12)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane?
4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 218.11 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177091205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).