4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane

C16H23BO3 — CID 90202799

IUPAC4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1
InChIInChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)16(5)10-18-11-16/h6-9H,10-11H2,1-5H3
InChIKeyHVZJSKWSPAFLGM-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.27
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 90202799) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID90202799
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1
InChIInChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)16(5)10-18-11-16/h6-9H,10-11H2,1-5H3
InChIKeyHVZJSKWSPAFLGM-UHFFFAOYSA-N
XLogP2.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane (CID 90202799) is 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane is CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is HVZJSKWSPAFLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)16(5)10-18-11-16/h6-9H,10-11H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90202799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).