(1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C28H46O5 — CID 138176676

About (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

(1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138176676) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138176676
• Molecular Formula: C28H46O5
• Molecular Weight: 462.67 g/mol
• Exact Mass: 462.33
• IUPAC Name: (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COC(=O)CC
• InChI: InChI=1S/C28H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-26(24-29)25-32-27(30)4-2/h5-6,8-9,11-12,14-15,26,29H,3-4,7,10,13,16-25H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
• InChIKey: IGZMPHIYIWHTEV-AFSLFLIVSA-N
• XLogP: 6.77
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138176676) is (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COC(=O)CC.

What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is IGZMPHIYIWHTEV-AFSLFLIVSA-N. The full InChI is InChI=1S/C28H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-26(24-29)25-32-27(30)4-2/h5-6,8-9,11-12,14-15,26,29H,3-4,7,10,13,16-25H2,1-2H3/b6-5-,9-8-,12-11-,15-14-.

What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

(1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 462.67 g/mol, XLogP of 6.77, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-3-propanoyloxypropan-2-yl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138176676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).