4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate

C159H200O42 — CID 167563039

About 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 167563039) has the molecular formula C159H200O42 and a molecular weight of 2783.31 g/mol. Its IUPAC name is 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate
• PubChem CID: 167563039
• Molecular Formula: C159H200O42
• Molecular Weight: 2783.31 g/mol
• Exact Mass: 2781.35
• IUPAC Name: 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate
• SMILES: C=C(C)C(=O)OCCOc1c(CC)cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(Cc2cc(C(=O)CCCCC)cc(Cc3cc(C(=O)CCCCC)ccc3OCCOC(=O)/C=C\C(=O)OC)c2OCCOC(=O)/C=C\C(=O)OC)c1OCCOC(=O)/C=C\C(=O)OC.C=C(C)C(=O)OCCOc1c(CC)cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(Cc2cc(C(=O)CCCCC)cc(Cc3cc(C(=O)CCCCC)ccc3OCCOC(=O)/C=C\C(=O)OC)c2OCCOC(=O)C(=C)C)c1OCCOC(=O)/C=C\C(=O)OC
• InChI: InChI=1S/C80H100O22.C79H100O20/c1-11-16-20-24-66(81)56-28-29-70(95-36-37-96-74(88)33-30-71(85)92-8)60(45-56)51-61-47-58(68(83)26-22-18-13-3)48-64(78(61)100-40-38-97-75(89)34-31-72(86)93-9)53-65-50-59(69(84)27-23-19-14-4)49-63(79(65)101-41-39-98-76(90)35-32-73(87)94-10)52-62-46-57(67(82)25-21-17-12-2)44-55(15-5)77(62)99-42-43-102-80(91)54(6)7;1-12-17-21-25-66(80)56-29-30-70(92-35-36-93-73(86)33-31-71(84)90-10)60(44-56)50-61-46-58(68(82)27-23-19-14-3)47-64(76(61)97-40-42-99-79(89)54(8)9)52-65-49-59(69(83)28-24-20-15-4)48-63(77(65)96-38-37-94-74(87)34-32-72(85)91-11)51-62-45-57(67(81)26-22-18-13-2)43-55(16-5)75(62)95-39-41-98-78(88)53(6)7/h28-35,44-50H,6,11-27,36-43,51-53H2,1-5,7-10H3;29-34,43-49H,6,8,12-28,35-42,50-52H2,1-5,7,9-11H3/b33-30-,34-31-,35-32-;33-31-,34-32-
• InChIKey: DXJBOGBVCVWSTE-XCJCENNESA-N
• XLogP: 27.90
• TPSA: 552.30 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 99
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2783.31
LogP ≤ 5	27.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate?

The IUPAC name of 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate (CID 167563039) is 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate.

What is the SMILES notation for 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate?

The canonical SMILES for 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate is C=C(C)C(=O)OCCOc1c(CC)cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(Cc2cc(C(=O)CCCCC)cc(Cc3cc(C(=O)CCCCC)ccc3OCCOC(=O)/C=C\C(=O)OC)c2OCCOC(=O)/C=C\C(=O)OC)c1OCCOC(=O)/C=C\C(=O)OC.C=C(C)C(=O)OCCOc1c(CC)cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(Cc2cc(C(=O)CCCCC)cc(Cc3cc(C(=O)CCCCC)ccc3OCCOC(=O)/C=C\C(=O)OC)c2OCCOC(=O)C(=C)C)c1OCCOC(=O)/C=C\C(=O)OC.

What is the InChIKey of 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate?

The InChIKey is DXJBOGBVCVWSTE-XCJCENNESA-N. The full InChI is InChI=1S/C80H100O22.C79H100O20/c1-11-16-20-24-66(81)56-28-29-70(95-36-37-96-74(88)33-30-71(85)92-8)60(45-56)51-61-47-58(68(83)26-22-18-13-3)48-64(78(61)100-40-38-97-75(89)34-31-72(86)93-9)53-65-50-59(69(84)27-23-19-14-4)49-63(79(65)101-41-39-98-76(90)35-32-73(87)94-10)52-62-46-57(67(82)25-21-17-12-2)44-55(15-5)77(62)99-42-43-102-80(91)54(6)7;1-12-17-21-25-66(80)56-29-30-70(92-35-36-93-73(86)33-31-71(84)90-10)60(44-56)50-61-46-58(68(82)27-23-19-14-3)47-64(76(61)97-40-42-99-79(89)54(8)9)52-65-49-59(69(83)28-24-20-15-4)48-63(77(65)96-38-37-94-74(87)34-32-72(85)91-11)51-62-45-57(67(81)26-22-18-13-2)43-55(16-5)75(62)95-39-41-98-78(88)53(6)7/h28-35,44-50H,6,11-27,36-43,51-53H2,1-5,7-10H3;29-34,43-49H,6,8,12-28,35-42,50-52H2,1-5,7,9-11H3/b33-30-,34-31-,35-32-;33-31-,34-32-.

What are the key properties of 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate?

4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 2783.31 g/mol, XLogP of 27.90, 99 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate;4-O-[2-[2-[[3-[[3-[[3-ethyl-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexanoyl-2-[2-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]phenyl]methyl]-5-hexanoyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-4-hexanoylphenoxy]ethyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 167563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).