[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

C34H65O10P — CID 52926376

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate (PubChem CID 52926376) has the molecular formula C34H65O10P and a molecular weight of 664.86 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
• PubChem CID: 52926376
• Molecular Formula: C34H65O10P
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.43
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31-32,35-36H,3-8,10,12-30H2,1-2H3,(H,39,40)/b11-9-/t31-,32+/m0/s1
• InChIKey: QVVGHZSFBWIYTR-NVAOOZJESA-N
• XLogP: 8.11
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate (CID 52926376) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

The InChIKey is QVVGHZSFBWIYTR-NVAOOZJESA-N. The full InChI is InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31-32,35-36H,3-8,10,12-30H2,1-2H3,(H,39,40)/b11-9-/t31-,32+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate has a molecular weight of 664.86 g/mol, XLogP of 8.11, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 52926376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).