[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

C37H60O6 — CID 157002895

About [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (PubChem CID 157002895) has the molecular formula C37H60O6 and a molecular weight of 600.88 g/mol. Its IUPAC name is [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• PubChem CID: 157002895
• Molecular Formula: C37H60O6
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.44
• IUPAC Name: [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H60O6/c1-3-5-7-8-9-14-18-21-25-29-36(39)41-31-33(38)32-42-37(40)30-26-22-19-16-13-11-10-12-15-17-20-24-28-35-34(43-35)27-23-6-4-2/h6,11-13,15,19-20,22-24,33-35,38H,3-5,7-10,14,16-18,21,25-32H2,1-2H3/b13-11-,15-12-,22-19-,23-6-,24-20-/t33-,34?,35?/m0/s1
• InChIKey: VJHQYIWVCHDVIQ-ZNKXYCSYSA-N
• XLogP: 9.04
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The IUPAC name of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (CID 157002895) is [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The InChIKey is VJHQYIWVCHDVIQ-ZNKXYCSYSA-N. The full InChI is InChI=1S/C37H60O6/c1-3-5-7-8-9-14-18-21-25-29-36(39)41-31-33(38)32-42-37(40)30-26-22-19-16-13-11-10-12-15-17-20-24-28-35-34(43-35)27-23-6-4-2/h6,11-13,15,19-20,22-24,33-35,38H,3-5,7-10,14,16-18,21,25-32H2,1-2H3/b13-11-,15-12-,22-19-,23-6-,24-20-/t33-,34?,35?/m0/s1.

What are the key properties of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate has a molecular weight of 600.88 g/mol, XLogP of 9.04, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 157002895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).