4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C25H36O4 — CID 121241520

IUPAC4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CCC(C)=O
InChIInChI=1S/C25H36O4/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/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyRUYKJYAPMBJFQS-JEBPEJKESA-N
MW400.56 g/mol
LogP6.35
Rot. Bonds16

About 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 121241520) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID121241520
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CCC(C)=O
InChIInChI=1S/C25H36O4/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/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyRUYKJYAPMBJFQS-JEBPEJKESA-N
XLogP6.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Related Compounds

tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241615
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
(Z)-non-6-en-2-one
CID 11105450
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 174605194
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236

Frequently Asked Questions

What is the IUPAC name of 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 121241520) is 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for 4-oxopentanoyl (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)CCC(C)=O.
What is the InChIKey of 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is RUYKJYAPMBJFQS-JEBPEJKESA-N. The full InChI is InChI=1S/C25H36O4/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/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 400.56 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 121241520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).