icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate

C40H62O4 — CID 54235678

IUPACicosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OOC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C40H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3
InChIKeyQMJXWEAZRJKRML-UHFFFAOYSA-N
MW606.93 g/mol
LogP12.28
Rot. Bonds28

About icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate

icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate (PubChem CID 54235678) has the molecular formula C40H62O4 and a molecular weight of 606.93 g/mol. Its IUPAC name is icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate.

Molecular Properties

Compound Nameicosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
PubChem CID54235678
Molecular FormulaC40H62O4
Molecular Weight606.93 g/mol
Exact Mass606.46
IUPAC Nameicosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OOC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C40H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3
InChIKeyQMJXWEAZRJKRML-UHFFFAOYSA-N
XLogP12.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 171919221
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
trimethylsilyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 5366427
[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl] (2E,4E,6E,8E)-icosa-2,4,6,8-tetraeneperoxoate
CID 140740904
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
methyl octadeca-6,9-dienoate
CID 549027

Frequently Asked Questions

What is the IUPAC name of icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate?
The IUPAC name of icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate (CID 54235678) is icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate.
What is the SMILES notation for icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate?
The canonical SMILES for icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OOC(=O)CCCC=CCC=CCC=CCC=CCCCCC.
What is the InChIKey of icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate?
The InChIKey is QMJXWEAZRJKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-44-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3.
What are the key properties of icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate?
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate has a molecular weight of 606.93 g/mol, XLogP of 12.28, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate is sourced from PubChem (CID 54235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).