4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid

C75H116O9 — CID 157210136

IUPAC4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CC(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-82-73(10-4,70(76)77)67-69(75(12-6,72(80)81)84-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-74(11-5,71(78)79)83-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3,(H,76,77)(H,78,79)(H,80,81)/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-
InChIKeyARUKDHMRRPKKHY-BUNWMKTQSA-N
MW1161.74 g/mol
LogP20.90
Rot. Bonds56

About 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid

4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid (PubChem CID 157210136) has the molecular formula C75H116O9 and a molecular weight of 1161.74 g/mol. Its IUPAC name is 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid.

Molecular Properties

Compound Name4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid
PubChem CID157210136
Molecular FormulaC75H116O9
Molecular Weight1161.74 g/mol
Exact Mass1160.86
IUPAC Name4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CC(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O
InChIInChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-82-73(10-4,70(76)77)67-69(75(12-6,72(80)81)84-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-74(11-5,71(78)79)83-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3,(H,76,77)(H,78,79)(H,80,81)/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-
InChIKeyARUKDHMRRPKKHY-BUNWMKTQSA-N
XLogP20.90
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.74
LogP ≤ 520.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid with MolForge

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Related Compounds

(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 162917137
Paciforgine
CID 6443112
3-(2,3-Dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
CID 90936566
Glyceryl triolein
CID 129727532
2,3-Dihydroxypropyl (E)-2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate
CID 5463919
(Z)-2,3,4,5-tetraglyceryl-20,21-dihydroxy-henicos-9-enoic acid glyceryl ester
CID 6435909
2,3-Dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate
CID 78409776
[5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-2-[(Z)-octadec-9-enoyl]oxynonyl] (Z)-octadec-9-enoate
CID 92043706
[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
CID 91541744
3-(2,3-Dihydroxypropoxycarbonyl)-3-(2,3-dihydroxypropyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
CID 124025003
2-Ethyl-2-(hydroxymethyl)-propane-1,3-diol isodecanoate octadec-9-enoate pentanoate
CID 129659682
Glucose decanoate oleate linoleate
CID 129675379

Frequently Asked Questions

What is the IUPAC name of 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid?
The IUPAC name of 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid (CID 157210136) is 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid.
What is the SMILES notation for 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid?
The canonical SMILES for 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(CC(CC(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(CC)(OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)C(=O)O.
What is the InChIKey of 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid?
The InChIKey is ARUKDHMRRPKKHY-BUNWMKTQSA-N. The full InChI is InChI=1S/C75H116O9/c1-7-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-82-73(10-4,70(76)77)67-69(75(12-6,72(80)81)84-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-9-3)68-74(11-5,71(78)79)83-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-8-2/h13-18,22-27,31-36,40-45,49-54,69H,7-12,19-21,28-30,37-39,46-48,55-68H2,1-6H3,(H,76,77)(H,78,79)(H,80,81)/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-.
What are the key properties of 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid?
4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid has a molecular weight of 1161.74 g/mol, XLogP of 20.90, 56 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-carboxy-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl]-2,6-diethyl-2,6-bis[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]heptanedioic acid is sourced from PubChem (CID 157210136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).