[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

C26H34O4 — CID 121241617

IUPAC[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(=O)/C=C/C(C)=O
InChIInChI=1S/C26H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)30-26(29)23-22-24(2)27/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22+
InChIKeyXQLVWSMHGANCKC-KTQAFXDKSA-N
MW410.55 g/mol
LogP6.29
Rot. Bonds15

About [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (PubChem CID 121241617) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

Molecular Properties

Compound Name[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
PubChem CID121241617
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(=O)/C=C/C(C)=O
InChIInChI=1S/C26H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)30-26(29)23-22-24(2)27/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22+
InChIKeyXQLVWSMHGANCKC-KTQAFXDKSA-N
XLogP6.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241615
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
dipropanoyl (Z)-but-2-enedioate
CID 88688365
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
CID 123221679
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
CID 155014233
[(2E)-4-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]amino]penta-2,4-dienoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121419180
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The IUPAC name of [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (CID 121241617) is [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.
What is the SMILES notation for [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The canonical SMILES for [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(=O)/C=C/C(C)=O.
What is the InChIKey of [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The InChIKey is XQLVWSMHGANCKC-KTQAFXDKSA-N. The full InChI is InChI=1S/C26H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)30-26(29)23-22-24(2)27/h4-5,7-8,10-11,13-14,16-17,19-20,22-23H,3,6,9,12,15,18,21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22+.
What are the key properties of [(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
[(E)-4-oxopent-2-enoyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate has a molecular weight of 410.55 g/mol, XLogP of 6.29, 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] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is sourced from PubChem (CID 121241617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).