[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

C84H112O6 — CID 87708195

IUPAC[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C84H112O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-61-79(85)89-77-67-83(9,10)75(73(7)81(77)87)65-63-71(5)59-53-57-69(3)55-51-52-56-70(4)58-54-60-72(6)64-66-76-74(8)82(88)78(68-84(76,11)12)90-80(86)62-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-66,77-78H,13-28,67-68H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,47-45+,48-46+,52-51+,57-53+,58-54+,61-49+,62-50+,65-63+,66-64+,69-55+,70-56+,71-59+,72-60+
InChIKeyFLZRAINGIJBGRR-OPORETMOSA-N
MW1217.81 g/mol
LogP22.96
Rot. Bonds40

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 87708195) has the molecular formula C84H112O6 and a molecular weight of 1217.81 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
PubChem CID87708195
Molecular FormulaC84H112O6
Molecular Weight1217.81 g/mol
Exact Mass1216.85
IUPAC Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C84H112O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-61-79(85)89-77-67-83(9,10)75(73(7)81(77)87)65-63-71(5)59-53-57-69(3)55-51-52-56-70(4)58-54-60-72(6)64-66-76-74(8)82(88)78(68-84(76,11)12)90-80(86)62-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-66,77-78H,13-28,67-68H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,47-45+,48-46+,52-51+,57-53+,58-54+,61-49+,62-50+,65-63+,66-64+,69-55+,70-56+,71-59+,72-60+
InChIKeyFLZRAINGIJBGRR-OPORETMOSA-N
XLogP22.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.81
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 87708195) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC)CC2(C)C)=C(C)C1=O.
What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is FLZRAINGIJBGRR-OPORETMOSA-N. The full InChI is InChI=1S/C84H112O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-61-79(85)89-77-67-83(9,10)75(73(7)81(77)87)65-63-71(5)59-53-57-69(3)55-51-52-56-70(4)58-54-60-72(6)64-66-76-74(8)82(88)78(68-84(76,11)12)90-80(86)62-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-66,77-78H,13-28,67-68H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,47-45+,48-46+,52-51+,57-53+,58-54+,61-49+,62-50+,65-63+,66-64+,69-55+,70-56+,71-59+,72-60+.
What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 1217.81 g/mol, XLogP of 22.96, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 87708195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).