2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid

C27H42O10 — CID 89266999

About 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid

2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid (PubChem CID 89266999) has the molecular formula C27H42O10 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid
• PubChem CID: 89266999
• Molecular Formula: C27H42O10
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H42O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)36-21(2)25(33)37-27(26(34)35,19-22(28)29)20-23(30)31/h7-8,10-11,21H,3-6,9,12-20H2,1-2H3,(H,28,29)(H,30,31)(H,34,35)/b8-7-,11-10-
• InChIKey: JVGIBJQEEBIBFF-NQLNTKRDSA-N
• XLogP: 5.05
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid (CID 89266999) is 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid?

The InChIKey is JVGIBJQEEBIBFF-NQLNTKRDSA-N. The full InChI is InChI=1S/C27H42O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)36-21(2)25(33)37-27(26(34)35,19-22(28)29)20-23(30)31/h7-8,10-11,21H,3-6,9,12-20H2,1-2H3,(H,28,29)(H,30,31)(H,34,35)/b8-7-,11-10-.

What are the key properties of 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid?

2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 5.05, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 89266999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).