[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C42H70O6 — CID 157007612

About [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 157007612) has the molecular formula C42H70O6 and a molecular weight of 671.02 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 157007612
• Molecular Formula: C42H70O6
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.52
• IUPAC Name: [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H70O6/c1-4-5-6-7-8-9-10-11-14-17-20-23-27-32-39(44)33-28-25-30-34-41(45)47-37-40(36-43)48-42(46)35-29-24-21-18-15-12-13-16-19-22-26-31-38(2)3/h5-6,8-9,11,14,20,23,25,27-28,32,38-40,43-44H,4,7,10,12-13,15-19,21-22,24,26,29-31,33-37H2,1-3H3/b6-5-,9-8-,14-11-,23-20-,28-25-,32-27-/t39?,40-/m0/s1
• InChIKey: KCHZNHIUPBOMPD-RJQBUFBYSA-N
• XLogP: 10.61
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.02
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 157007612) is [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is KCHZNHIUPBOMPD-RJQBUFBYSA-N. The full InChI is InChI=1S/C42H70O6/c1-4-5-6-7-8-9-10-11-14-17-20-23-27-32-39(44)33-28-25-30-34-41(45)47-37-40(36-43)48-42(46)35-29-24-21-18-15-12-13-16-19-22-26-31-38(2)3/h5-6,8-9,11,14,20,23,25,27-28,32,38-40,43-44H,4,7,10,12-13,15-19,21-22,24,26,29-31,33-37H2,1-3H3/b6-5-,9-8-,14-11-,23-20-,28-25-,32-27-/t39?,40-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 671.02 g/mol, XLogP of 10.61, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 157007612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).