[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C42H70O6 — CID 157007609

About [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 157007609) has the molecular formula C42H70O6 and a molecular weight of 671.02 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 157007609
• Molecular Formula: C42H70O6
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.52
• IUPAC Name: [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H70O6/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-39(43)34-35-42(46)48-37-40(44)36-47-41(45)33-30-27-24-21-18-15-16-19-22-25-28-31-38(2)3/h5-6,8-9,11-12,14,17,23,26,29,32,38-40,43-44H,4,7,10,13,15-16,18-22,24-25,27-28,30-31,33-37H2,1-3H3/b6-5-,9-8-,12-11-,17-14-,26-23-,32-29-/t39?,40-/m1/s1
• InChIKey: KGUGGYOWCNCLLZ-CWBBWMGTSA-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 [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 157007609) is [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is KGUGGYOWCNCLLZ-CWBBWMGTSA-N. The full InChI is InChI=1S/C42H70O6/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-39(43)34-35-42(46)48-37-40(44)36-47-41(45)33-30-27-24-21-18-15-16-19-22-25-28-31-38(2)3/h5-6,8-9,11-12,14,17,23,26,29,32,38-40,43-44H,4,7,10,13,15-16,18-22,24-25,27-28,30-31,33-37H2,1-3H3/b6-5-,9-8-,12-11-,17-14-,26-23-,32-29-/t39?,40-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-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 [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 157007609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).