15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid

C20H32O5 — CID 74016636

IUPAC15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
SMILESCCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)OOO
InChIInChI=1S/C20H32O5/c1-2-3-13-16-19(24-25-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-6,8,10,12,15,18-19,23H,2-3,7,9,11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyBARAZOXVEOBQOG-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.62
Rot. Bonds16

About 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid

15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid (PubChem CID 74016636) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
PubChem CID74016636
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
SMILESCCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)OOO
InChIInChI=1S/C20H32O5/c1-2-3-13-16-19(24-25-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-6,8,10,12,15,18-19,23H,2-3,7,9,11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyBARAZOXVEOBQOG-UHFFFAOYSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.62
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

9-(trioxidanyl)octadeca-2,4-dienoic acid
CID 173047990
(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
(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
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

Frequently Asked Questions

What is the IUPAC name of 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid?
The IUPAC name of 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid (CID 74016636) is 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid?
The canonical SMILES for 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid is CCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)OOO.
What is the InChIKey of 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid?
The InChIKey is BARAZOXVEOBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-13-16-19(24-25-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-6,8,10,12,15,18-19,23H,2-3,7,9,11,13-14,16-17H2,1H3,(H,21,22).
What are the key properties of 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid?
15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 74016636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).