20-(trioxidanyl)icosa-2,4,6-trienoic acid

C20H34O5 — CID 54073046

IUPAC20-(trioxidanyl)icosa-2,4,6-trienoic acid
SMILESO=C(O)C=CC=CC=CCCCCCCCCCCCCCOOO
InChIInChI=1S/C20H34O5/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-25-23/h8,10,12,14,16,18,23H,1-7,9,11,13,15,17,19H2,(H,21,22)
InChIKeyMHUUKQBKFYKWRI-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.84
Rot. Bonds18

About 20-(trioxidanyl)icosa-2,4,6-trienoic acid

20-(trioxidanyl)icosa-2,4,6-trienoic acid (PubChem CID 54073046) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 20-(trioxidanyl)icosa-2,4,6-trienoic acid.

Molecular Properties

Compound Name20-(trioxidanyl)icosa-2,4,6-trienoic acid
PubChem CID54073046
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name20-(trioxidanyl)icosa-2,4,6-trienoic acid
SMILESO=C(O)C=CC=CC=CCCCCCCCCCCCCCOOO
InChIInChI=1S/C20H34O5/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-25-23/h8,10,12,14,16,18,23H,1-7,9,11,13,15,17,19H2,(H,21,22)
InChIKeyMHUUKQBKFYKWRI-UHFFFAOYSA-N
XLogP5.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid
CID 87070928
20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
nonadeca-2,4,6-trienedioic acid
CID 123861344

Frequently Asked Questions

What is the IUPAC name of 20-(trioxidanyl)icosa-2,4,6-trienoic acid?
The IUPAC name of 20-(trioxidanyl)icosa-2,4,6-trienoic acid (CID 54073046) is 20-(trioxidanyl)icosa-2,4,6-trienoic acid.
What is the SMILES notation for 20-(trioxidanyl)icosa-2,4,6-trienoic acid?
The canonical SMILES for 20-(trioxidanyl)icosa-2,4,6-trienoic acid is O=C(O)C=CC=CC=CCCCCCCCCCCCCCOOO.
What is the InChIKey of 20-(trioxidanyl)icosa-2,4,6-trienoic acid?
The InChIKey is MHUUKQBKFYKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-25-23/h8,10,12,14,16,18,23H,1-7,9,11,13,15,17,19H2,(H,21,22).
What are the key properties of 20-(trioxidanyl)icosa-2,4,6-trienoic acid?
20-(trioxidanyl)icosa-2,4,6-trienoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(trioxidanyl)icosa-2,4,6-trienoic acid is sourced from PubChem (CID 54073046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).