[(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane

C36H61NO5 — CID 144639313

About [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane

[(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane (PubChem CID 144639313) has the molecular formula C36H61NO5 and a molecular weight of 587.89 g/mol. Its IUPAC name is [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane.

Molecular Properties

• Compound Name: [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane
• PubChem CID: 144639313
• Molecular Formula: C36H61NO5
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.45
• IUPAC Name: [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](OCC)C(=O)NCCC(C)=O.CCC.[H][H]
• InChI: InChI=1S/C33H51NO5.C3H8.H2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(36)39-28-33(4,5)31(38-7-2)32(37)34-27-26-29(3)35;1-3-2;/h8-9,11-12,14-15,17-18,20-21,23-24,31H,6-7,10,13,16,19,22,25-28H2,1-5H3,(H,34,37);3H2,1-2H3;1H/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;;/t31-;;/m0../s1
• InChIKey: UZMHPUPYLUGFBX-XJCYRIQYSA-N
• XLogP: 8.81
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane?

The IUPAC name of [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane (CID 144639313) is [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane.

What is the SMILES notation for [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane?

The canonical SMILES for [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](OCC)C(=O)NCCC(C)=O.CCC.[H][H].

What is the InChIKey of [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane?

The InChIKey is UZMHPUPYLUGFBX-XJCYRIQYSA-N. The full InChI is InChI=1S/C33H51NO5.C3H8.H2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(36)39-28-33(4,5)31(38-7-2)32(37)34-27-26-29(3)35;1-3-2;/h8-9,11-12,14-15,17-18,20-21,23-24,31H,6-7,10,13,16,19,22,25-28H2,1-5H3,(H,34,37);3H2,1-2H3;1H/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;;/t31-;;/m0../s1.

What are the key properties of [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane?

[(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane has a molecular weight of 587.89 g/mol, XLogP of 8.81, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane is sourced from PubChem (CID 144639313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).