2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid

C70H110O17 — CID 176585214

About 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid

2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid (PubChem CID 176585214) has the molecular formula C70H110O17 and a molecular weight of 1223.63 g/mol. Its IUPAC name is 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid
• PubChem CID: 176585214
• Molecular Formula: C70H110O17
• Molecular Weight: 1223.63 g/mol
• Exact Mass: 1222.77
• IUPAC Name: 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid
• SMILES: CCCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(CC(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\C(C)=C\C(CC)C(CC(=O)O)C(=O)O)C1CC(=O)OC1=O
• InChI: InChI=1S/C70H110O17/c1-5-8-10-11-26-35-43-57(61-51-67(78)87-70(61)83)44-36-28-23-24-31-39-47-66(77)86-58(53-85-65(76)46-38-30-22-18-14-16-20-27-34-42-56(41-32-9-6-2)60(69(81)82)50-63(73)74)52-84-64(75)45-37-29-21-17-13-12-15-19-25-33-40-54(4)48-55(7-3)59(68(79)80)49-62(71)72/h15,19-20,27,33-34,36,40,42,44,48,55-61H,5-14,16-18,21-26,28-32,35,37-39,41,43,45-47,49-53H2,1-4H3,(H,71,72)(H,73,74)(H,79,80)(H,81,82)/b19-15-,27-20-,40-33-,42-34+,44-36+,54-48+
• InChIKey: HHMWVCSDKCQNRK-LFHBOHIASA-N
• XLogP: 15.93
• TPSA: 271.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 56
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.63
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid?

The IUPAC name of 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid (CID 176585214) is 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid.

What is the SMILES notation for 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid?

The canonical SMILES for 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid is CCCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(CC(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\C(C)=C\C(CC)C(CC(=O)O)C(=O)O)C1CC(=O)OC1=O.

What is the InChIKey of 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid?

The InChIKey is HHMWVCSDKCQNRK-LFHBOHIASA-N. The full InChI is InChI=1S/C70H110O17/c1-5-8-10-11-26-35-43-57(61-51-67(78)87-70(61)83)44-36-28-23-24-31-39-47-66(77)86-58(53-85-65(76)46-38-30-22-18-14-16-20-27-34-42-56(41-32-9-6-2)60(69(81)82)50-63(73)74)52-84-64(75)45-37-29-21-17-13-12-15-19-25-33-40-54(4)48-55(7-3)59(68(79)80)49-62(71)72/h15,19-20,27,33-34,36,40,42,44,48,55-61H,5-14,16-18,21-26,28-32,35,37-39,41,43,45-47,49-53H2,1-4H3,(H,71,72)(H,73,74)(H,79,80)(H,81,82)/b19-15-,27-20-,40-33-,42-34+,44-36+,54-48+.

What are the key properties of 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid?

2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid has a molecular weight of 1223.63 g/mol, XLogP of 15.93, 56 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid is sourced from PubChem (CID 176585214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).