2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate

C52H66O13 — CID 155156426

IUPAC2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(CCc3ccc(CCCCCCCC)cc3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C52H66O13/c1-8-11-12-13-14-15-17-39-19-21-40(22-20-39)23-24-41-25-27-42(28-26-41)43-29-30-45(44(32-43)18-16-31-61-46(53)37(4)5)62-33-52(34-63-47(54)38(6)7,35-64-50(57)48(55)59-9-2)36-65-51(58)49(56)60-10-3/h19-22,25-30,32H,4,6,8-18,23-24,31,33-36H2,1-3,5,7H3
InChIKeyCVHXOOLFNAEBSP-UHFFFAOYSA-N
MW899.09 g/mol
LogP8.79
Rot. Bonds28

About 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate (PubChem CID 155156426) has the molecular formula C52H66O13 and a molecular weight of 899.09 g/mol. Its IUPAC name is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
PubChem CID155156426
Molecular FormulaC52H66O13
Molecular Weight899.09 g/mol
Exact Mass898.45
IUPAC Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(CCc3ccc(CCCCCCCC)cc3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C52H66O13/c1-8-11-12-13-14-15-17-39-19-21-40(22-20-39)23-24-41-25-27-42(28-26-41)43-29-30-45(44(32-43)18-16-31-61-46(53)37(4)5)62-33-52(34-63-47(54)38(6)7,35-64-50(57)48(55)59-9-2)36-65-51(58)49(56)60-10-3/h19-22,25-30,32H,4,6,8-18,23-24,31,33-36H2,1-3,5,7H3
InChIKeyCVHXOOLFNAEBSP-UHFFFAOYSA-N
XLogP8.79
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.09
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate with MolForge

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Related Compounds

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156548
2-O-[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-ethoxy-2-hydroxyacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156409
[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 155156178
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156799
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
3-[4-ethyl-5-(2-fluoro-4-octylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[5-(2-ethyl-4-heptylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]-5-(6-pentylnaphthalen-2-yl)phenyl]propyl 2-methylprop-2-enoate
CID 160516152
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate
CID 155156272
5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate
CID 149118057
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156387
3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 139442761
2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
CID 170291208

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate (CID 155156426) is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(CCc3ccc(CCCCCCCC)cc3)cc2)ccc1OCC(COC(=O)C(=C)C)(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-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate?
The InChIKey is CVHXOOLFNAEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66O13/c1-8-11-12-13-14-15-17-39-19-21-40(22-20-39)23-24-41-25-27-42(28-26-41)43-29-30-45(44(32-43)18-16-31-61-46(53)37(4)5)62-33-52(34-63-47(54)38(6)7,35-64-50(57)48(55)59-9-2)36-65-51(58)49(56)60-10-3/h19-22,25-30,32H,4,6,8-18,23-24,31,33-36H2,1-3,5,7H3.
What are the key properties of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate?
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate has a molecular weight of 899.09 g/mol, XLogP of 8.79, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155156426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).