[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C36H63O9P — CID 156966198

About [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 156966198) has the molecular formula C36H63O9P and a molecular weight of 670.87 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• PubChem CID: 156966198
• Molecular Formula: C36H63O9P
• Molecular Weight: 670.87 g/mol
• Exact Mass: 670.42
• IUPAC Name: [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• SMILES: CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C36H63O9P/c1-3-5-7-8-9-10-14-17-20-24-28-35(37)42-30-32(31-43-46(39,40)41)44-36(38)29-25-21-18-15-12-11-13-16-19-23-27-34-33(45-34)26-22-6-4-2/h11,13,15,18-19,23,32-34H,3-10,12,14,16-17,20-22,24-31H2,1-2H3,(H2,39,40,41)/b13-11-,18-15-,23-19-/t32-,33?,34?/m1/s1
• InChIKey: VUWKIBORRSCBGK-NOWMFWCXSA-N
• XLogP: 9.22
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.87
LogP ≤ 5	9.22
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)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 156966198) is [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The InChIKey is VUWKIBORRSCBGK-NOWMFWCXSA-N. The full InChI is InChI=1S/C36H63O9P/c1-3-5-7-8-9-10-14-17-20-24-28-35(37)42-30-32(31-43-46(39,40)41)44-36(38)29-25-21-18-15-12-11-13-16-19-23-27-34-33(45-34)26-22-6-4-2/h11,13,15,18-19,23,32-34H,3-10,12,14,16-17,20-22,24-31H2,1-2H3,(H2,39,40,41)/b13-11-,18-15-,23-19-/t32-,33?,34?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 670.87 g/mol, XLogP of 9.22, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 156966198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).