2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

C55H76O13 — CID 155156342

About 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (PubChem CID 155156342) has the molecular formula C55H76O13 and a molecular weight of 945.20 g/mol. Its IUPAC name is 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
• PubChem CID: 155156342
• Molecular Formula: C55H76O13
• Molecular Weight: 945.20 g/mol
• Exact Mass: 944.53
• IUPAC Name: 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(CCC3CCC(C4CCC(CCCCC)CC4)CC3)cc2)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC
• InChI: InChI=1S/C55H76O13/c1-9-11-12-14-39-18-24-43(25-19-39)44-26-20-40(21-27-44)16-17-41-22-28-45(29-23-41)47-31-46(15-13-30-64-49(56)37(3)4)48(32-42(47)10-2)65-33-55(34-66-50(57)38(5)6,35-67-53(60)51(58)62-7)36-68-54(61)52(59)63-8/h22-23,28-29,31-32,39-40,43-44H,3,5,9-21,24-27,30,33-36H2,1-2,4,6-8H3
• InChIKey: WQYMKFQWKMIXKK-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.20
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?

The IUPAC name of 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (CID 155156342) is 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.

What is the SMILES notation for 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?

The canonical SMILES for 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(CCC3CCC(C4CCC(CCCCC)CC4)CC3)cc2)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.

What is the InChIKey of 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?

The InChIKey is WQYMKFQWKMIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76O13/c1-9-11-12-14-39-18-24-43(25-19-39)44-26-20-40(21-27-44)16-17-41-22-28-45(29-23-41)47-31-46(15-13-30-64-49(56)37(3)4)48(32-42(47)10-2)65-33-55(34-66-50(57)38(5)6,35-67-53(60)51(58)62-7)36-68-54(61)52(59)63-8/h22-23,28-29,31-32,39-40,43-44H,3,5,9-21,24-27,30,33-36H2,1-2,4,6-8H3.

What are the key properties of 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?

2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate has a molecular weight of 945.20 g/mol, XLogP of 10.01, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is sourced from PubChem (CID 155156342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).