[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C40H66O6 — CID 157005744

About [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 157005744) has the molecular formula C40H66O6 and a molecular weight of 642.96 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 157005744
• Molecular Formula: C40H66O6
• Molecular Weight: 642.96 g/mol
• Exact Mass: 642.49
• IUPAC Name: [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)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](O)COC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C40H66O6/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-30-37(41)31-26-23-28-33-40(44)46-35-38(42)34-45-39(43)32-27-22-19-16-15-17-20-24-29-36(3)5-2/h6-7,9-10,12-13,18,21,23,25-26,30,36-38,41-42H,4-5,8,11,14-17,19-20,22,24,27-29,31-35H2,1-3H3/b7-6-,10-9-,13-12-,21-18-,26-23-,30-25-/t36?,37?,38-/m1/s1
• InChIKey: WFCDELUPDOUKNX-QAPTXYNJSA-N
• XLogP: 9.83
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	9.83
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-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 157005744) is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)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](O)COC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is WFCDELUPDOUKNX-QAPTXYNJSA-N. The full InChI is InChI=1S/C40H66O6/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-30-37(41)31-26-23-28-33-40(44)46-35-38(42)34-45-39(43)32-27-22-19-16-15-17-20-24-29-36(3)5-2/h6-7,9-10,12-13,18,21,23,25-26,30,36-38,41-42H,4-5,8,11,14-17,19-20,22,24,27-29,31-35H2,1-3H3/b7-6-,10-9-,13-12-,21-18-,26-23-,30-25-/t36?,37?,38-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 642.96 g/mol, XLogP of 9.83, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 157005744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).