4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate

C163H182O60 — CID 159921557

About 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate

4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate (PubChem CID 159921557) has the molecular formula C163H182O60 and a molecular weight of 3101.19 g/mol. Its IUPAC name is 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate
• PubChem CID: 159921557
• Molecular Formula: C163H182O60
• Molecular Weight: 3101.19 g/mol
• Exact Mass: 3099.12
• IUPAC Name: 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate
• SMILES: CC(=O)OCC(C)OC(=O)c1ccc(C(=O)OCC(C)OC(=O)CCC(=O)OCC(C)OC(C)=O)cc1.CC(=O)OCCOC(=O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)OCCOC(C)=O)cc1.CC(COC(=O)c1ccccc1C(=O)OC(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1.CC(O)COC(=O)CCCCC(=O)OC(C)COC(=O)c1ccccc1C(=O)OC(C)CO.CC(O)COC(=O)c1ccc2cc(C(=O)OCC(C)OC(=O)c3ccc4cc(C(=O)OCC(C)O)ccc4c3)ccc2c1.Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(C(=O)OCC(C)OC(=O)c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C33H32O10.C30H30O8.C28H26O8.C25H32O12.C24H30O12.C23H32O10/c1-19(34)16-40-30(36)26-8-4-23-14-28(10-5-22(23)12-26)32(38)42-18-21(3)43-33(39)29-11-7-24-13-27(9-6-25(24)15-29)31(37)41-17-20(2)35;1-19-5-9-23(10-6-19)27(31)35-17-22(4)38-30(34)26-15-13-24(14-16-26)28(32)36-18-21(3)37-29(33)25-11-7-20(2)8-12-25;1-19(35-26(30)22-13-7-4-8-14-22)18-34-27(31)23-15-9-10-16-24(23)28(32)36-20(2)17-33-25(29)21-11-5-3-6-12-21;1-15(35-19(5)27)13-33-22(28)10-11-23(29)36-16(2)14-34-24(30)20-6-8-21(9-7-20)25(31)37-17(3)12-32-18(4)26;1-17(25)31-11-13-33-21(27)5-3-4-6-22(28)34-14-16-36-24(30)20-9-7-19(8-10-20)23(29)35-15-12-32-18(2)26;1-15(25)13-30-20(26)10-6-7-11-21(27)32-17(3)14-31-22(28)18-8-4-5-9-19(18)23(29)33-16(2)12-24/h4-15,19-21,34-35H,16-18H2,1-3H3;5-16,21-22H,17-18H2,1-4H3;3-16,19-20H,17-18H2,1-2H3;6-9,15-17H,10-14H2,1-5H3;7-10H,3-6,11-16H2,1-2H3;4-5,8-9,15-17,24-25H,6-7,10-14H2,1-3H3
• InChIKey: NYLRLNZPJCIZHE-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 817.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 60
• Rotatable Bonds: 75
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.19
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate (CID 159921557) is 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate is CC(=O)OCC(C)OC(=O)c1ccc(C(=O)OCC(C)OC(=O)CCC(=O)OCC(C)OC(C)=O)cc1.CC(=O)OCCOC(=O)CCCCC(=O)OCCOC(=O)c1ccc(C(=O)OCCOC(C)=O)cc1.CC(COC(=O)c1ccccc1C(=O)OC(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1.CC(O)COC(=O)CCCCC(=O)OC(C)COC(=O)c1ccccc1C(=O)OC(C)CO.CC(O)COC(=O)c1ccc2cc(C(=O)OCC(C)OC(=O)c3ccc4cc(C(=O)OCC(C)O)ccc4c3)ccc2c1.Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(C(=O)OCC(C)OC(=O)c3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate?

The InChIKey is NYLRLNZPJCIZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O10.C30H30O8.C28H26O8.C25H32O12.C24H30O12.C23H32O10/c1-19(34)16-40-30(36)26-8-4-23-14-28(10-5-22(23)12-26)32(38)42-18-21(3)43-33(39)29-11-7-24-13-27(9-6-25(24)15-29)31(37)41-17-20(2)35;1-19-5-9-23(10-6-19)27(31)35-17-22(4)38-30(34)26-15-13-24(14-16-26)28(32)36-18-21(3)37-29(33)25-11-7-20(2)8-12-25;1-19(35-26(30)22-13-7-4-8-14-22)18-34-27(31)23-15-9-10-16-24(23)28(32)36-20(2)17-33-25(29)21-11-5-3-6-12-21;1-15(35-19(5)27)13-33-22(28)10-11-23(29)36-16(2)14-34-24(30)20-6-8-21(9-7-20)25(31)37-17(3)12-32-18(4)26;1-17(25)31-11-13-33-21(27)5-3-4-6-22(28)34-14-16-36-24(30)20-9-7-19(8-10-20)23(29)35-15-12-32-18(2)26;1-15(25)13-30-20(26)10-6-7-11-21(27)32-17(3)14-31-22(28)18-8-4-5-9-19(18)23(29)33-16(2)12-24/h4-15,19-21,34-35H,16-18H2,1-3H3;5-16,21-22H,17-18H2,1-4H3;3-16,19-20H,17-18H2,1-2H3;6-9,15-17H,10-14H2,1-5H3;7-10H,3-6,11-16H2,1-2H3;4-5,8-9,15-17,24-25H,6-7,10-14H2,1-3H3.

What are the key properties of 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate?

4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate has a molecular weight of 3101.19 g/mol, XLogP of 19.80, 75 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[6-(2-acetyloxyethoxy)-6-oxohexanoyl]oxyethyl] 1-O-(2-acetyloxyethyl) benzene-1,4-dicarboxylate;4-O-(1-acetyloxypropan-2-yl) 1-O-[2-[4-(2-acetyloxypropoxy)-4-oxobutanoyl]oxypropyl] benzene-1,4-dicarboxylate;2-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) benzene-1,2-dicarboxylate;2-O-(1-hydroxypropan-2-yl) 1-O-[2-[6-(2-hydroxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate;2-O-[2-[6-(2-hydroxypropoxycarbonyl)naphthalene-2-carbonyl]oxypropyl] 6-O-(2-hydroxypropyl) naphthalene-2,6-dicarboxylate;4-O-[1-(4-methylbenzoyl)oxypropan-2-yl] 1-O-[2-(4-methylbenzoyl)oxypropyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 159921557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).