[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C40H72O7 — CID 157005879

About [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 157005879) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 157005879
• Molecular Formula: C40H72O7
• Molecular Weight: 665.01 g/mol
• Exact Mass: 664.53
• IUPAC Name: [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C40H72O7/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-37(42)38(43)30-27-32-39(44)46-34-36(33-41)47-40(45)31-26-23-20-17-14-13-15-18-21-24-28-35(3)5-2/h9-10,12,16,22,25,35-38,41-43H,4-8,11,13-15,17-21,23-24,26-34H2,1-3H3/b10-9-,16-12-,25-22-/t35?,36-,37?,38?/m0/s1
• InChIKey: HDZLNUYWLULSTJ-UTVNGXPYSA-N
• XLogP: 9.47
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.01
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The IUPAC name of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 157005879) is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is HDZLNUYWLULSTJ-UTVNGXPYSA-N. The full InChI is InChI=1S/C40H72O7/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-37(42)38(43)30-27-32-39(44)46-34-36(33-41)47-40(45)31-26-23-20-17-14-13-15-18-21-24-28-35(3)5-2/h9-10,12,16,22,25,35-38,41-43H,4-8,11,13-15,17-21,23-24,26-34H2,1-3H3/b10-9-,16-12-,25-22-/t35?,36-,37?,38?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 665.01 g/mol, XLogP of 9.47, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 157005879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).