4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane

C12H25BO3 — CID 90703740

IUPAC4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane
SMILESCC(C)CC(C)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-9(2)8-10(3)14-13-15-11(4,5)12(6,7)16-13/h9-10H,8H2,1-7H3
InChIKeyPCAXUOJERWKPPF-UHFFFAOYSA-N
MW228.14 g/mol
LogP3.03
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane (PubChem CID 90703740) has the molecular formula C12H25BO3 and a molecular weight of 228.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane
PubChem CID90703740
Molecular FormulaC12H25BO3
Molecular Weight228.14 g/mol
Exact Mass228.19
IUPAC Name4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane
SMILESCC(C)CC(C)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO3/c1-9(2)8-10(3)14-13-15-11(4,5)12(6,7)16-13/h9-10H,8H2,1-7H3
InChIKeyPCAXUOJERWKPPF-UHFFFAOYSA-N
XLogP3.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.03
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-methylpentan-2-yloxy)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane (CID 90703740) is 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane is CC(C)CC(C)OB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane?
The InChIKey is PCAXUOJERWKPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO3/c1-9(2)8-10(3)14-13-15-11(4,5)12(6,7)16-13/h9-10H,8H2,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-methylpentan-2-yloxy)-1,3,2-dioxaborolane has a molecular weight of 228.14 g/mol, XLogP of 3.03, 4 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-methylpentan-2-yloxy)-1,3,2-dioxaborolane is sourced from PubChem (CID 90703740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).