[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate

C45H68O8 — CID 155300263

About [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate

[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate (PubChem CID 155300263) has the molecular formula C45H68O8 and a molecular weight of 737.03 g/mol. Its IUPAC name is [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
• PubChem CID: 155300263
• Molecular Formula: C45H68O8
• Molecular Weight: 737.03 g/mol
• Exact Mass: 736.49
• IUPAC Name: [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCC(CO)(COC(=O)C(C)(C)C)COc1c(CCCO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1CCCO
• InChI: InChI=1S/C45H68O8/c1-8-10-11-14-33-17-19-35(20-18-33)36-21-22-40(34(9-2)25-36)39-26-37(15-12-23-46)41(38(27-39)16-13-24-47)51-29-45(28-48,30-52-42(49)32(3)4)31-53-43(50)44(5,6)7/h21-22,25-27,33,35,46-48H,3,8-20,23-24,28-31H2,1-2,4-7H3
• InChIKey: FXSDREBESXVRAV-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.03
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate (CID 155300263) is [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCC(CO)(COC(=O)C(C)(C)C)COc1c(CCCO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1CCCO.

What is the InChIKey of [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

The InChIKey is FXSDREBESXVRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68O8/c1-8-10-11-14-33-17-19-35(20-18-33)36-21-22-40(34(9-2)25-36)39-26-37(15-12-23-46)41(38(27-39)16-13-24-47)51-29-45(28-48,30-52-42(49)32(3)4)31-53-43(50)44(5,6)7/h21-22,25-27,33,35,46-48H,3,8-20,23-24,28-31H2,1-2,4-7H3.

What are the key properties of [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate?

[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 737.03 g/mol, XLogP of 8.69, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2,6-bis(3-hydroxypropyl)phenoxy]methyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155300263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).