2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate

C39H64O5 — CID 138472714

About 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate

2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate (PubChem CID 138472714) has the molecular formula C39H64O5 and a molecular weight of 612.94 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate
• PubChem CID: 138472714
• Molecular Formula: C39H64O5
• Molecular Weight: 612.94 g/mol
• Exact Mass: 612.48
• IUPAC Name: 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OCC(O)CO
• InChI: InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)37(39(43)44-35-36(41)34-40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,36-37,40-41H,3-4,9-10,15-16,21-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
• InChIKey: AQYDWFWHUFUMSQ-YTWBPVBXSA-N
• XLogP: 9.86
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate?

The IUPAC name of 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate (CID 138472714) is 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate.

What is the SMILES notation for 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate?

The canonical SMILES for 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OCC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate?

The InChIKey is AQYDWFWHUFUMSQ-YTWBPVBXSA-N. The full InChI is InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(42)37(39(43)44-35-36(41)34-40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,36-37,40-41H,3-4,9-10,15-16,21-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-.

What are the key properties of 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate?

2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate has a molecular weight of 612.94 g/mol, XLogP of 9.86, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate is sourced from PubChem (CID 138472714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).