2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H49BO2 — CID 101043901

About 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101043901) has the molecular formula C29H49BO2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 101043901
• Molecular Formula: C29H49BO2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.38
• IUPAC Name: 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)=CCC/C(C)=C/C(B1OC(C)(C)C(C)(C)O1)C(/C=C(\C)CCC=C(C)C)C1CC1
• InChI: InChI=1S/C29H49BO2/c1-21(2)13-11-15-23(5)19-26(25-17-18-25)27(20-24(6)16-12-14-22(3)4)30-31-28(7,8)29(9,10)32-30/h13-14,19-20,25-27H,11-12,15-18H2,1-10H3/b23-19+,24-20+
• InChIKey: BZPWNTKZVYFEQI-BLVCXSLXSA-N
• XLogP: 8.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101043901) is 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)=CCC/C(C)=C/C(B1OC(C)(C)C(C)(C)O1)C(/C=C(\C)CCC=C(C)C)C1CC1.

What is the InChIKey of 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is BZPWNTKZVYFEQI-BLVCXSLXSA-N. The full InChI is InChI=1S/C29H49BO2/c1-21(2)13-11-15-23(5)19-26(25-17-18-25)27(20-24(6)16-12-14-22(3)4)30-31-28(7,8)29(9,10)32-30/h13-14,19-20,25-27H,11-12,15-18H2,1-10H3/b23-19+,24-20+.

What are the key properties of 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 440.52 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E,10E)-9-cyclopropyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101043901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).