[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate

C80H108O6 — CID 87708237

IUPAC[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/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/CCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C80H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-75(81)85-73-63-79(9,10)71(69(7)77(73)83)61-59-67(5)55-49-53-65(3)51-47-48-52-66(4)54-50-56-68(6)60-62-72-70(8)78(84)74(64-80(72,11)12)86-76(82)58-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-62,73-74H,13-28,63-64H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,48-47+,53-49+,54-50+,57-45+,58-46+,61-59+,62-60+,65-51+,66-52+,67-55+,68-56+
InChIKeyTVKDXNUYVICVBH-OMOROKSKSA-N
MW1165.74 g/mol
LogP21.85
Rot. Bonds38

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate (PubChem CID 87708237) has the molecular formula C80H108O6 and a molecular weight of 1165.74 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate
PubChem CID87708237
Molecular FormulaC80H108O6
Molecular Weight1165.74 g/mol
Exact Mass1164.81
IUPAC Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCC/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/CCCCCCCCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C80H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-75(81)85-73-63-79(9,10)71(69(7)77(73)83)61-59-67(5)55-49-53-65(3)51-47-48-52-66(4)54-50-56-68(6)60-62-72-70(8)78(84)74(64-80(72,11)12)86-76(82)58-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-62,73-74H,13-28,63-64H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,48-47+,53-49+,54-50+,57-45+,58-46+,61-59+,62-60+,65-51+,66-52+,67-55+,68-56+
InChIKeyTVKDXNUYVICVBH-OMOROKSKSA-N
XLogP21.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.74
LogP ≤ 521.85
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)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate 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)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate (CID 87708237) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate is CCCCCCCCC/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/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)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate?
The InChIKey is TVKDXNUYVICVBH-OMOROKSKSA-N. The full InChI is InChI=1S/C80H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-75(81)85-73-63-79(9,10)71(69(7)77(73)83)61-59-67(5)55-49-53-65(3)51-47-48-52-66(4)54-50-56-68(6)60-62-72-70(8)78(84)74(64-80(72,11)12)86-76(82)58-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h29-62,73-74H,13-28,63-64H2,1-12H3/b31-29+,32-30+,35-33+,36-34+,39-37+,40-38+,43-41+,44-42+,48-47+,53-49+,54-50+,57-45+,58-46+,61-59+,62-60+,65-51+,66-52+,67-55+,68-56+.
What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate?
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate has a molecular weight of 1165.74 g/mol, XLogP of 21.85, 38 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)-icosa-2,4,6,8,10-pentaenoyl]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)-icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).