2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid

C114H154BIO14S4 — CID 159371982

About 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid (PubChem CID 159371982) has the molecular formula C114H154BIO14S4 and a molecular weight of 2014.46 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid
• PubChem CID: 159371982
• Molecular Formula: C114H154BIO14S4
• Molecular Weight: 2014.46 g/mol
• Exact Mass: 2012.94
• IUPAC Name: 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)sc(/C=C/c2ccccc2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(CCc2ccccc2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(I)c1C1=CCC(C)(C)CC1.Cc1sc(CCc2ccccc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.OB(O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H40O3S.C29H38O3S.C27H36O3S.C21H31IO3S.C8H9BO2/c2*1-8-31-27(30)26(32-28(3,4)5)24-20(2)33-23(15-14-21-12-10-9-11-13-21)25(24)22-16-18-29(6,7)19-17-22;1-18-22(24(25(28)29)30-26(2,3)4)23(20-14-16-27(5,6)17-15-20)21(31-18)13-12-19-10-8-7-9-11-19;1-8-24-19(23)17(25-20(3,4)5)15-13(2)26-18(22)16(15)14-9-11-21(6,7)12-10-14;10-9(11)7-6-8-4-2-1-3-5-8/h9-13,16,26H,8,14-15,17-19H2,1-7H3;9-16,26H,8,17-19H2,1-7H3;7-11,14,24H,12-13,15-17H2,1-6H3,(H,28,29);9,17H,8,10-12H2,1-7H3;1-7,10-11H/b;15-14+;;;7-6+
• InChIKey: LJVZGOJEFBZSSF-UTKNNDGGSA-N
• XLogP: 30.86
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.46
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid?

The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid (CID 159371982) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid?

The canonical SMILES for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(/C=C/c2ccccc2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(CCc2ccccc2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(I)c1C1=CCC(C)(C)CC1.Cc1sc(CCc2ccccc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.OB(O)/C=C/c1ccccc1.

What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid?

The InChIKey is LJVZGOJEFBZSSF-UTKNNDGGSA-N. The full InChI is InChI=1S/C29H40O3S.C29H38O3S.C27H36O3S.C21H31IO3S.C8H9BO2/c2*1-8-31-27(30)26(32-28(3,4)5)24-20(2)33-23(15-14-21-12-10-9-11-13-21)25(24)22-16-18-29(6,7)19-17-22;1-18-22(24(25(28)29)30-26(2,3)4)23(20-14-16-27(5,6)17-15-20)21(31-18)13-12-19-10-8-7-9-11-19;1-8-24-19(23)17(25-20(3,4)5)15-13(2)26-18(22)16(15)14-9-11-21(6,7)12-10-14;10-9(11)7-6-8-4-2-1-3-5-8/h9-13,16,26H,8,14-15,17-19H2,1-7H3;9-16,26H,8,17-19H2,1-7H3;7-11,14,24H,12-13,15-17H2,1-6H3,(H,28,29);9,17H,8,10-12H2,1-7H3;1-7,10-11H/b;15-14+;;;7-6+.

What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid?

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid has a molecular weight of 2014.46 g/mol, XLogP of 30.86, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-5-iodo-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-[(E)-2-phenylethenyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(2-phenylethyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;[(E)-2-phenylethenyl]boronic acid is sourced from PubChem (CID 159371982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).