[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C25H34O4 — CID 121241615

About [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 121241615) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 121241615
• Molecular Formula: C25H34O4
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.25
• IUPAC Name: [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)/C=C/C(C)=O
• InChI: InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)29-25(28)22-21-23(2)26/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+
• InChIKey: YATHBXIHHGSNND-CXSAKVLUSA-N
• XLogP: 6.12
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 121241615) is [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)/C=C/C(C)=O.

What is the InChIKey of [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is YATHBXIHHGSNND-CXSAKVLUSA-N. The full InChI is InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)29-25(28)22-21-23(2)26/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+.

What are the key properties of [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 398.54 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 121241615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).