2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H40B2O4 — CID 154719008

About 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154719008) has the molecular formula C22H40B2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 154719008
• Molecular Formula: C22H40B2O4
• Molecular Weight: 390.18 g/mol
• Exact Mass: 390.31
• IUPAC Name: 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=C(B1OC(C)(C)C(C)(C)O1)[C@](C)(B1OC(C)(C)C(C)(C)O1)C1CCCCC1
• InChI: InChI=1S/C22H40B2O4/c1-16(23-25-18(2,3)19(4,5)26-23)22(10,17-14-12-11-13-15-17)24-27-20(6,7)21(8,9)28-24/h17H,1,11-15H2,2-10H3/t22-/m0/s1
• InChIKey: PFKIYQMXXMHUCQ-QFIPXVFZSA-N
• XLogP: 5.61
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154719008) is 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)[C@](C)(B1OC(C)(C)C(C)(C)O1)C1CCCCC1.

What is the InChIKey of 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is PFKIYQMXXMHUCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H40B2O4/c1-16(23-25-18(2,3)19(4,5)26-23)22(10,17-14-12-11-13-15-17)24-27-20(6,7)21(8,9)28-24/h17H,1,11-15H2,2-10H3/t22-/m0/s1.

What are the key properties of 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 390.18 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-cyclohexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154719008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).