1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate

C27H42O5 — CID 87472677

About 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate

1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 87472677) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 87472677
• Molecular Formula: C27H42O5
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.30
• IUPAC Name: 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(OCC)C(=O)OC(CO)CO
• InChI: InChI=1S/C27H42O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31-4-2)27(30)32-25(23-28)24-29/h5-6,8-9,11-12,14-15,17-18,20-21,25-26,28-29H,3-4,7,10,13,16,19,22-24H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
• InChIKey: HWSWZDNNMUDYNV-YATCGRJWSA-N
• XLogP: 5.38
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate (CID 87472677) is 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(OCC)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is HWSWZDNNMUDYNV-YATCGRJWSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31-4-2)27(30)32-25(23-28)24-29/h5-6,8-9,11-12,14-15,17-18,20-21,25-26,28-29H,3-4,7,10,13,16,19,22-24H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+.

What are the key properties of 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate?

1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 446.63 g/mol, XLogP of 5.38, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 87472677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).