4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane

C12H25BO2 — CID 90319034

IUPAC4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane
SMILESCC(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO2/c1-10(2)8-7-9-13-14-11(3,4)12(5,6)15-13/h10H,7-9H2,1-6H3
InChIKeyYYLOQHMENMNXQN-UHFFFAOYSA-N
MW212.14 g/mol
LogP3.51
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane (PubChem CID 90319034) has the molecular formula C12H25BO2 and a molecular weight of 212.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane
PubChem CID90319034
Molecular FormulaC12H25BO2
Molecular Weight212.14 g/mol
Exact Mass212.19
IUPAC Name4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane
SMILESCC(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H25BO2/c1-10(2)8-7-9-13-14-11(3,4)12(5,6)15-13/h10H,7-9H2,1-6H3
InChIKeyYYLOQHMENMNXQN-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane (CID 90319034) is 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane is CC(C)CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane?
The InChIKey is YYLOQHMENMNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO2/c1-10(2)8-7-9-13-14-11(3,4)12(5,6)15-13/h10H,7-9H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane has a molecular weight of 212.14 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-methylpentyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 90319034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).