[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate

C37H65O9P — CID 156970867

About [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate (PubChem CID 156970867) has the molecular formula C37H65O9P and a molecular weight of 684.89 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
• PubChem CID: 156970867
• Molecular Formula: C37H65O9P
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.44
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
• SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C37H65O9P/c1-4-5-20-26-34-35(46-34)27-22-17-13-8-6-7-9-15-19-24-29-37(39)45-33(31-44-47(40,41)42)30-43-36(38)28-23-18-14-11-10-12-16-21-25-32(2)3/h6,8-9,15,17,22,32-35H,4-5,7,10-14,16,18-21,23-31H2,1-3H3,(H2,40,41,42)/b8-6-,15-9-,22-17-/t33-,34?,35?/m1/s1
• InChIKey: KFAZHLNGHQJSQF-RRQNYGHSSA-N
• XLogP: 9.46
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate (CID 156970867) is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate is CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The InChIKey is KFAZHLNGHQJSQF-RRQNYGHSSA-N. The full InChI is InChI=1S/C37H65O9P/c1-4-5-20-26-34-35(46-34)27-22-17-13-8-6-7-9-15-19-24-29-37(39)45-33(31-44-47(40,41)42)30-43-36(38)28-23-18-14-11-10-12-16-21-25-32(2)3/h6,8-9,15,17,22,32-35H,4-5,7,10-14,16,18-21,23-31H2,1-3H3,(H2,40,41,42)/b8-6-,15-9-,22-17-/t33-,34?,35?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate has a molecular weight of 684.89 g/mol, XLogP of 9.46, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 156970867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).