(6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid

C37H66O6 — CID 129216178

About (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid

(6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid (PubChem CID 129216178) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid.

Molecular Properties

• Compound Name: (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid
• PubChem CID: 129216178
• Molecular Formula: C37H66O6
• Molecular Weight: 606.93 g/mol
• Exact Mass: 606.49
• IUPAC Name: (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid
• SMILES: CCCCCCCCCCCCCC(CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O)C(CC(O)CO)C(=O)O
• InChI: InChI=1S/C37H66O6/c1-2-3-4-5-6-7-13-16-19-22-25-28-33(35(37(42)43)31-34(39)32-38)29-26-23-20-17-14-11-9-8-10-12-15-18-21-24-27-30-36(40)41/h8,10-11,14,20,23,33-35,38-39H,2-7,9,12-13,15-19,21-22,24-32H2,1H3,(H,40,41)(H,42,43)/b10-8-,14-11-,23-20-
• InChIKey: XGFYTCBYTVJAMS-WVYWAAJVSA-N
• XLogP: 9.79
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.93
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid?

The IUPAC name of (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid (CID 129216178) is (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid.

What is the SMILES notation for (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid?

The canonical SMILES for (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid is CCCCCCCCCCCCCC(CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O)C(CC(O)CO)C(=O)O.

What is the InChIKey of (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid?

The InChIKey is XGFYTCBYTVJAMS-WVYWAAJVSA-N. The full InChI is InChI=1S/C37H66O6/c1-2-3-4-5-6-7-13-16-19-22-25-28-33(35(37(42)43)31-34(39)32-38)29-26-23-20-17-14-11-9-8-10-12-15-18-21-24-27-30-36(40)41/h8,10-11,14,20,23,33-35,38-39H,2-7,9,12-13,15-19,21-22,24-32H2,1H3,(H,40,41)(H,42,43)/b10-8-,14-11-,23-20-.

What are the key properties of (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid?

(6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid has a molecular weight of 606.93 g/mol, XLogP of 9.79, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid is sourced from PubChem (CID 129216178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).