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

C70H114O18 — CID 176585194

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

2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid (PubChem CID 176585194) has the molecular formula C70H114O18 and a molecular weight of 1243.66 g/mol. Its IUPAC name is 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid
• PubChem CID: 176585194
• Molecular Formula: C70H114O18
• Molecular Weight: 1243.66 g/mol
• Exact Mass: 1242.80
• IUPAC Name: 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid
• SMILES: CCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(C)C(=O)OCC(O)CO)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C70H114O18/c1-5-8-10-26-36-44-58(62(69(82)83)50-64(75)76)45-37-29-24-25-32-40-48-67(79)88-60(53-85-65(77)46-38-30-22-18-14-12-11-13-16-20-27-34-41-56(7-3)61(68(80)81)49-63(73)74)54-86-66(78)47-39-31-23-19-15-17-21-28-35-43-57(42-33-9-6-2)55(4)70(84)87-52-59(72)51-71/h11,13,20-21,27-28,34-35,37,41,43,45,55-62,71-72H,5-10,12,14-19,22-26,29-33,36,38-40,42,44,46-54H2,1-4H3,(H,73,74)(H,75,76)(H,80,81)(H,82,83)/b13-11-,27-20-,28-21-,41-34+,43-35+,45-37+
• InChIKey: ZSCZRFFNPRXHEA-DEXKMMHDSA-N
• XLogP: 14.60
• TPSA: 294.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 59
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.66
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid?

The IUPAC name of 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid (CID 176585194) is 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid.

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

The canonical SMILES for 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid is CCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(C)C(=O)OCC(O)CO)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.

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

The InChIKey is ZSCZRFFNPRXHEA-DEXKMMHDSA-N. The full InChI is InChI=1S/C70H114O18/c1-5-8-10-26-36-44-58(62(69(82)83)50-64(75)76)45-37-29-24-25-32-40-48-67(79)88-60(53-85-65(77)46-38-30-22-18-14-12-11-13-16-20-27-34-41-56(7-3)61(68(80)81)49-63(73)74)54-86-66(78)47-39-31-23-19-15-17-21-28-35-43-57(42-33-9-6-2)55(4)70(84)87-52-59(72)51-71/h11,13,20-21,27-28,34-35,37,41,43,45,55-62,71-72H,5-10,12,14-19,22-26,29-33,36,38-40,42,44,46-54H2,1-4H3,(H,73,74)(H,75,76)(H,80,81)(H,82,83)/b13-11-,27-20-,28-21-,41-34+,43-35+,45-37+.

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

2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid has a molecular weight of 1243.66 g/mol, XLogP of 14.60, 59 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,6Z,9Z)-18-[2-[(E)-10-(1,2-dicarboxyethyl)heptadec-8-enoyl]oxy-3-[(9Z,11E)-13-[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl]octadeca-9,11-dienoyl]oxypropoxy]-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid is sourced from PubChem (CID 176585194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).