4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate

C83H114O18 — CID 165373578

IUPAC4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCCOc1c(CC)cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(Cc2cc(CCCCCC)cc(Cc3cc(CCCCCC)ccc3OCCOC(=O)/C=C\C(=O)OCC)c2OCCOC(=O)/C=C\C(=O)OCC)c1OCCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C83H114O18/c1-11-19-23-27-31-62-35-36-73(94-43-44-95-77(87)40-37-74(84)91-16-6)67(51-62)58-68-54-64(33-29-25-21-13-3)55-71(81(68)99-47-45-96-78(88)41-38-75(85)92-17-7)60-72-57-65(34-30-26-22-14-4)56-70(82(72)100-48-46-97-79(89)42-39-76(86)93-18-8)59-69-53-63(32-28-24-20-12-2)52-66(15-5)80(69)98-49-50-101-83(90)61(9)10/h35-42,51-57H,9,11-34,43-50,58-60H2,1-8,10H3/b40-37-,41-38-,42-39-
InChIKeyDLCAOSMORSMYFW-KXXMNHFISA-N
MW1399.81 g/mol
LogP16.13
Rot. Bonds53

About 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate

4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 165373578) has the molecular formula C83H114O18 and a molecular weight of 1399.81 g/mol. Its IUPAC name is 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate
PubChem CID165373578
Molecular FormulaC83H114O18
Molecular Weight1399.81 g/mol
Exact Mass1398.80
IUPAC Name4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESC=C(C)C(=O)OCCOc1c(CC)cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(Cc2cc(CCCCCC)cc(Cc3cc(CCCCCC)ccc3OCCOC(=O)/C=C\C(=O)OCC)c2OCCOC(=O)/C=C\C(=O)OCC)c1OCCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C83H114O18/c1-11-19-23-27-31-62-35-36-73(94-43-44-95-77(87)40-37-74(84)91-16-6)67(51-62)58-68-54-64(33-29-25-21-13-3)55-71(81(68)99-47-45-96-78(88)41-38-75(85)92-17-7)60-72-57-65(34-30-26-22-14-4)56-70(82(72)100-48-46-97-79(89)42-39-76(86)93-18-8)59-69-53-63(32-28-24-20-12-2)52-66(15-5)80(69)98-49-50-101-83(90)61(9)10/h35-42,51-57H,9,11-34,43-50,58-60H2,1-8,10H3/b40-37-,41-38-,42-39-
InChIKeyDLCAOSMORSMYFW-KXXMNHFISA-N
XLogP16.13
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds53
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.81
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate (CID 165373578) is 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate is C=C(C)C(=O)OCCOc1c(CC)cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(Cc2cc(CCCCCC)cc(Cc3cc(CCCCCC)ccc3OCCOC(=O)/C=C\C(=O)OCC)c2OCCOC(=O)/C=C\C(=O)OCC)c1OCCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is DLCAOSMORSMYFW-KXXMNHFISA-N. The full InChI is InChI=1S/C83H114O18/c1-11-19-23-27-31-62-35-36-73(94-43-44-95-77(87)40-37-74(84)91-16-6)67(51-62)58-68-54-64(33-29-25-21-13-3)55-71(81(68)99-47-45-96-78(88)41-38-75(85)92-17-7)60-72-57-65(34-30-26-22-14-4)56-70(82(72)100-48-46-97-79(89)42-39-76(86)93-18-8)59-69-53-63(32-28-24-20-12-2)52-66(15-5)80(69)98-49-50-101-83(90)61(9)10/h35-42,51-57H,9,11-34,43-50,58-60H2,1-8,10H3/b40-37-,41-38-,42-39-.
What are the key properties of 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate?
4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 1399.81 g/mol, XLogP of 16.13, 53 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[2-[2-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxyethoxy]-3-[[3-ethyl-5-hexyl-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]-5-hexylphenyl]methyl]-5-hexylphenyl]methyl]-4-hexylphenoxy]ethyl] 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 165373578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).