3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

C60H82O4Si — CID 158943872

About 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 158943872) has the molecular formula C60H82O4Si and a molecular weight of 895.40 g/mol. Its IUPAC name is 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
• PubChem CID: 158943872
• Molecular Formula: C60H82O4Si
• Molecular Weight: 895.40 g/mol
• Exact Mass: 894.60
• IUPAC Name: 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
• SMILES: CCC(CC)(c1ccc(C#CC(O)C2(CC)CC2)c(C)c1)c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(O)C2(CC)CC2)c(C)c1
• InChI: InChI=1S/C33H48O2Si.C27H34O2/c1-11-32(20-21-32)30(34)19-15-26-14-16-27(22-24(26)4)33(12-2,13-3)28-17-18-29(25(5)23-28)35-36(9,10)31(6,7)8;1-6-26(15-16-26)25(29)14-10-21-9-11-22(17-19(21)4)27(7-2,8-3)23-12-13-24(28)20(5)18-23/h14,16-18,22-23,30,34H,11-13,20-21H2,1-10H3;9,11-13,17-18,25,28-29H,6-8,15-16H2,1-5H3
• InChIKey: JKOVRZVWFADTIS-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.40
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?

The IUPAC name of 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 158943872) is 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.

What is the SMILES notation for 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?

The canonical SMILES for 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCC(CC)(c1ccc(C#CC(O)C2(CC)CC2)c(C)c1)c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(O)C2(CC)CC2)c(C)c1.

What is the InChIKey of 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?

The InChIKey is JKOVRZVWFADTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O2Si.C27H34O2/c1-11-32(20-21-32)30(34)19-15-26-14-16-27(22-24(26)4)33(12-2,13-3)28-17-18-29(25(5)23-28)35-36(9,10)31(6,7)8;1-6-26(15-16-26)25(29)14-10-21-9-11-22(17-19(21)4)27(7-2,8-3)23-12-13-24(28)20(5)18-23/h14,16-18,22-23,30,34H,11-13,20-21H2,1-10H3;9,11-13,17-18,25,28-29H,6-8,15-16H2,1-5H3.

What are the key properties of 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?

3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 895.40 g/mol, XLogP of 14.71, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-1-(1-ethylcyclopropyl)prop-2-yn-1-ol;4-[3-[4-[3-(1-ethylcyclopropyl)-3-hydroxyprop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 158943872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).