2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H33BO2 — CID 11572878

About 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11572878) has the molecular formula C18H33BO2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 11572878
• Molecular Formula: C18H33BO2
• Molecular Weight: 292.27 g/mol
• Exact Mass: 292.26
• IUPAC Name: 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCC/C=C/C=C(/CCCC)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H33BO2/c1-7-9-11-12-13-15-16(14-10-8-2)19-20-17(3,4)18(5,6)21-19/h12-13,15H,7-11,14H2,1-6H3/b13-12+,16-15-
• InChIKey: HKMCTABLUNACQO-OKHIERNBSA-N
• XLogP: 5.48
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	292.27
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11572878) is 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC/C=C/C=C(/CCCC)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is HKMCTABLUNACQO-OKHIERNBSA-N. The full InChI is InChI=1S/C18H33BO2/c1-7-9-11-12-13-15-16(14-10-8-2)19-20-17(3,4)18(5,6)21-19/h12-13,15H,7-11,14H2,1-6H3/b13-12+,16-15-.

What are the key properties of 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.27 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E,7E)-dodeca-5,7-dien-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11572878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).