[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate

C35H69O9P — CID 165281036

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 165281036) has the molecular formula C35H69O9P and a molecular weight of 664.90 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 165281036
• Molecular Formula: C35H69O9P
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.47
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C35H69O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(38)44-34(32-43-45(39,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,33-34,36-37H,3-10,12,14-32H2,1-2H3,(H,39,40)/b13-11-
• InChIKey: QIZWHCMLIWZUIF-QBFSEMIESA-N
• XLogP: 8.97
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate (CID 165281036) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is QIZWHCMLIWZUIF-QBFSEMIESA-N. The full InChI is InChI=1S/C35H69O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(38)44-34(32-43-45(39,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,33-34,36-37H,3-10,12,14-32H2,1-2H3,(H,39,40)/b13-11-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 664.90 g/mol, XLogP of 8.97, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165281036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).