benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate

C63H88O14Si — CID 159495880

About benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate

benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate (PubChem CID 159495880) has the molecular formula C63H88O14Si and a molecular weight of 1097.47 g/mol. Its IUPAC name is benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate.

Molecular Properties

• Compound Name: benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate
• PubChem CID: 159495880
• Molecular Formula: C63H88O14Si
• Molecular Weight: 1097.47 g/mol
• Exact Mass: 1096.59
• IUPAC Name: benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate
• SMILES: Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H](CC/C=C\CCO)OC(C)(C)O)c1.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H](CC/C=C\CCO)OC(C)(C)O)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
• InChI: InChI=1S/C27H44O5Si.C22H32O5.2C7H6O2/c1-21-19-22(2)25(26(29)31-17-18-33(5,6)7)23(20-21)13-12-15-24(32-27(3,4)30)14-10-8-9-11-16-28;1-16-14-17(2)20(21(24)25)18(15-16)10-9-12-19(27-22(3,4)26)11-7-5-6-8-13-23;2*8-7(9)6-4-2-1-3-5-6/h8-9,12-13,19-20,24,28,30H,10-11,14-18H2,1-7H3;5-6,9-10,14-15,19,23,26H,7-8,11-13H2,1-4H3,(H,24,25);2*1-5H,(H,8,9)/b9-8-,13-12+;6-5-,10-9+;;/t24-;19-;;/m11../s1
• InChIKey: LYTUKXOBSONXIR-XLZRLFGKSA-N
• XLogP: 13.04
• TPSA: 237.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.47
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate?

The IUPAC name of benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate (CID 159495880) is benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate.

What is the SMILES notation for benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate?

The canonical SMILES for benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H](CC/C=C\CCO)OC(C)(C)O)c1.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H](CC/C=C\CCO)OC(C)(C)O)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate?

The InChIKey is LYTUKXOBSONXIR-XLZRLFGKSA-N. The full InChI is InChI=1S/C27H44O5Si.C22H32O5.2C7H6O2/c1-21-19-22(2)25(26(29)31-17-18-33(5,6)7)23(20-21)13-12-15-24(32-27(3,4)30)14-10-8-9-11-16-28;1-16-14-17(2)20(21(24)25)18(15-16)10-9-12-19(27-22(3,4)26)11-7-5-6-8-13-23;2*8-7(9)6-4-2-1-3-5-6/h8-9,12-13,19-20,24,28,30H,10-11,14-18H2,1-7H3;5-6,9-10,14-15,19,23,26H,7-8,11-13H2,1-4H3,(H,24,25);2*1-5H,(H,8,9)/b9-8-,13-12+;6-5-,10-9+;;/t24-;19-;;/m11../s1.

What are the key properties of benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate?

benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate has a molecular weight of 1097.47 g/mol, XLogP of 13.04, 27 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 159495880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).