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

C46H64O12 — CID 155156398

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

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate (PubChem CID 155156398) has the molecular formula C46H64O12 and a molecular weight of 809.01 g/mol. Its IUPAC name is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate
• PubChem CID: 155156398
• Molecular Formula: C46H64O12
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.44
• IUPAC Name: 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(OCC3CCC(CCCCC)CC3)cc2)ccc1OCC(CCC)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
• InChI: InChI=1S/C46H64O12/c1-7-11-12-14-34-16-18-35(19-17-34)29-55-39-23-20-36(21-24-39)37-22-25-40(38(28-37)15-13-27-54-41(47)33(5)6)56-30-46(26-8-2,31-57-44(50)42(48)52-9-3)32-58-45(51)43(49)53-10-4/h20-25,28,34-35H,5,7-19,26-27,29-32H2,1-4,6H3
• InChIKey: RHYMDIKGVACIKE-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate (CID 155156398) is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate.

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

The canonical SMILES for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(OCC3CCC(CCCCC)CC3)cc2)ccc1OCC(CCC)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.

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

The InChIKey is RHYMDIKGVACIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O12/c1-7-11-12-14-34-16-18-35(19-17-34)29-55-39-23-20-36(21-24-39)37-22-25-40(38(28-37)15-13-27-54-41(47)33(5)6)56-30-46(26-8-2,31-57-44(50)42(48)52-9-3)32-58-45(51)43(49)53-10-4/h20-25,28,34-35H,5,7-19,26-27,29-32H2,1-4,6H3.

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

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate has a molecular weight of 809.01 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155156398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).