ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C22H41BO4 — CID 134886770

About ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 134886770) has the molecular formula C22H41BO4 and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 134886770
• Molecular Formula: C22H41BO4
• Molecular Weight: 380.38 g/mol
• Exact Mass: 380.31
• IUPAC Name: ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CCOC(=O)C[C@H]1CC(/C=C/B(C(C)C(C)C)C(C)C(C)C)OC(C)(C)O1
• InChI: InChI=1S/C22H41BO4/c1-10-25-21(24)14-20-13-19(26-22(8,9)27-20)11-12-23(17(6)15(2)3)18(7)16(4)5/h11-12,15-20H,10,13-14H2,1-9H3/b12-11+/t17?,18?,19?,20-/m1/s1
• InChIKey: BQYDIWRAWJTIND-QZOWRNSSSA-N
• XLogP: 5.53
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.38
LogP ≤ 5	5.53
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 ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 134886770) is ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1CC(/C=C/B(C(C)C(C)C)C(C)C(C)C)OC(C)(C)O1.

What is the InChIKey of ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is BQYDIWRAWJTIND-QZOWRNSSSA-N. The full InChI is InChI=1S/C22H41BO4/c1-10-25-21(24)14-20-13-19(26-22(8,9)27-20)11-12-23(17(6)15(2)3)18(7)16(4)5/h11-12,15-20H,10,13-14H2,1-9H3/b12-11+/t17?,18?,19?,20-/m1/s1.

What are the key properties of ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 380.38 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 134886770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).