[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C33H55O10P — CID 134781630

About [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134781630) has the molecular formula C33H55O10P and a molecular weight of 642.77 g/mol. Its IUPAC name is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134781630
• Molecular Formula: C33H55O10P
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.35
• IUPAC Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C33H55O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-18-12-10-8-6-4-2/h5,7,9,11,13-16,18,20,30-31,34-35H,3-4,6,8,10,12,17,19,21-29H2,1-2H3,(H,38,39)/b7-5+,11-9+,14-13+,16-15+,20-18+/t30-,31?/m0/s1
• InChIKey: YLELSCHTJITDBY-XPHWETISSA-N
• XLogP: 6.82
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	6.82
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134781630) is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is YLELSCHTJITDBY-XPHWETISSA-N. The full InChI is InChI=1S/C33H55O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-18-12-10-8-6-4-2/h5,7,9,11,13-16,18,20,30-31,34-35H,3-4,6,8,10,12,17,19,21-29H2,1-2H3,(H,38,39)/b7-5+,11-9+,14-13+,16-15+,20-18+/t30-,31?/m0/s1.

What are the key properties of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 642.77 g/mol, XLogP of 6.82, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134781630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).