propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane

C18H35BO2 — CID 143731724

About propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane

propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane (PubChem CID 143731724) has the molecular formula C18H35BO2 and a molecular weight of 294.29 g/mol. Its IUPAC name is propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
• PubChem CID: 143731724
• Molecular Formula: C18H35BO2
• Molecular Weight: 294.29 g/mol
• Exact Mass: 294.27
• IUPAC Name: propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane
• SMILES: CC1CC(B2OC(C)(C)C(C)(C)O2)=CC(C)(C)C1.CCC
• InChI: InChI=1S/C15H27BO2.C3H8/c1-11-8-12(10-13(2,3)9-11)16-17-14(4,5)15(6,7)18-16;1-3-2/h10-11H,8-9H2,1-7H3;3H2,1-2H3
• InChIKey: JWEXEALZHQLANG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	294.29
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The IUPAC name of propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane (CID 143731724) is propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The canonical SMILES for propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane is CC1CC(B2OC(C)(C)C(C)(C)O2)=CC(C)(C)C1.CCC.

What is the InChIKey of propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

The InChIKey is JWEXEALZHQLANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BO2.C3H8/c1-11-8-12(10-13(2,3)9-11)16-17-14(4,5)15(6,7)18-16;1-3-2/h10-11H,8-9H2,1-7H3;3H2,1-2H3.

What are the key properties of propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane?

propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 294.29 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for propane;4,4,5,5-tetramethyl-2-(3,3,5-trimethylcyclohexen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 143731724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).