4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane

C20H33BO2 — CID 146168144

About 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 146168144) has the molecular formula C20H33BO2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 146168144
• Molecular Formula: C20H33BO2
• Molecular Weight: 316.29 g/mol
• Exact Mass: 316.26
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane
• SMILES: C=C(C)[C@H]1CCC(=C)[C@H](C/C=C(\C)B2OC(C)(C)C(C)(C)O2)C1
• InChI: InChI=1S/C20H33BO2/c1-14(2)17-11-9-15(3)18(13-17)12-10-16(4)21-22-19(5,6)20(7,8)23-21/h10,17-18H,1,3,9,11-13H2,2,4-8H3/b16-10+/t17-,18+/m0/s1
• InChIKey: BLVBUTSJHCDSNT-HMBXQEKBSA-N
• XLogP: 5.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.29
LogP ≤ 5	5.50
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 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane (CID 146168144) is 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane is C=C(C)[C@H]1CCC(=C)[C@H](C/C=C(\C)B2OC(C)(C)C(C)(C)O2)C1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane?

The InChIKey is BLVBUTSJHCDSNT-HMBXQEKBSA-N. The full InChI is InChI=1S/C20H33BO2/c1-14(2)17-11-9-15(3)18(13-17)12-10-16(4)21-22-19(5,6)20(7,8)23-21/h10,17-18H,1,3,9,11-13H2,2,4-8H3/b16-10+/t17-,18+/m0/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 316.29 g/mol, XLogP of 5.50, 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-[(Z)-4-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]but-2-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 146168144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).