ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H45BO5S — CID 163549334

About ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 163549334) has the molecular formula C28H45BO5S and a molecular weight of 504.54 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 163549334
• Molecular Formula: C28H45BO5S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.31
• IUPAC Name: ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(CB2OC(C)(C)C(C)(C)O2)c1C1=CCC(C)(C)CC1
• InChI: InChI=1S/C28H45BO5S/c1-12-31-24(30)23(32-25(3,4)5)21-18(2)35-20(17-29-33-27(8,9)28(10,11)34-29)22(21)19-13-15-26(6,7)16-14-19/h13,23H,12,14-17H2,1-11H3
• InChIKey: FHSMFHTUCRNTNK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 163549334) is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(CB2OC(C)(C)C(C)(C)O2)c1C1=CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FHSMFHTUCRNTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45BO5S/c1-12-31-24(30)23(32-25(3,4)5)21-18(2)35-20(17-29-33-27(8,9)28(10,11)34-29)22(21)19-13-15-26(6,7)16-14-19/h13,23H,12,14-17H2,1-11H3.

What are the key properties of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 504.54 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 163549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).