[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

C34H63O9P — CID 156970828

About [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate (PubChem CID 156970828) has the molecular formula C34H63O9P and a molecular weight of 646.84 g/mol. Its IUPAC name is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
• PubChem CID: 156970828
• Molecular Formula: C34H63O9P
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.42
• IUPAC Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C34H63O9P/c1-4-5-6-7-13-18-23-31-32(43-31)24-19-14-11-16-20-25-33(35)40-27-30(28-41-44(37,38)39)42-34(36)26-21-15-10-8-9-12-17-22-29(2)3/h13,18,29-32H,4-12,14-17,19-28H2,1-3H3,(H2,37,38,39)/b18-13-/t30-,31?,32?/m1/s1
• InChIKey: YQZBNAIFBADWRV-MNOAEAQGSA-N
• XLogP: 8.74
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	8.74
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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The IUPAC name of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate (CID 156970828) is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate.

What is the SMILES notation for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The canonical SMILES for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

The InChIKey is YQZBNAIFBADWRV-MNOAEAQGSA-N. The full InChI is InChI=1S/C34H63O9P/c1-4-5-6-7-13-18-23-31-32(43-31)24-19-14-11-16-20-25-33(35)40-27-30(28-41-44(37,38)39)42-34(36)26-21-15-10-8-9-12-17-22-29(2)3/h13,18,29-32H,4-12,14-17,19-28H2,1-3H3,(H2,37,38,39)/b18-13-/t30-,31?,32?/m1/s1.

What are the key properties of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate?

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate has a molecular weight of 646.84 g/mol, XLogP of 8.74, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate is sourced from PubChem (CID 156970828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).