octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate

C26H46O4 — CID 141106196

IUPACoctanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-26(28)30-29-25(27)23-21-19-8-6-4-2/h10-11,13-14H,3-9,12,15-24H2,1-2H3/b11-10-,14-13-
InChIKeyBLYFLJVTWOSABE-XVTLYKPTSA-N
MW422.65 g/mol
LogP8.16
Rot. Bonds20

About octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate

octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate (PubChem CID 141106196) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate.

Molecular Properties

Compound Nameoctanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
PubChem CID141106196
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Nameoctanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-26(28)30-29-25(27)23-21-19-8-6-4-2/h10-11,13-14H,3-9,12,15-24H2,1-2H3/b11-10-,14-13-
InChIKeyBLYFLJVTWOSABE-XVTLYKPTSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.16
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'}

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Related Compounds

icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
(2-aminoacetyl) (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 171919221
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
hydroxy octadec-11-eneperoxoate
CID 91012578
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446

Frequently Asked Questions

What is the IUPAC name of octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The IUPAC name of octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate (CID 141106196) is octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate.
What is the SMILES notation for octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The canonical SMILES for octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OOC(=O)CCCCCCC.
What is the InChIKey of octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate?
The InChIKey is BLYFLJVTWOSABE-XVTLYKPTSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-26(28)30-29-25(27)23-21-19-8-6-4-2/h10-11,13-14H,3-9,12,15-24H2,1-2H3/b11-10-,14-13-.
What are the key properties of octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate?
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate has a molecular weight of 422.65 g/mol, XLogP of 8.16, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate is sourced from PubChem (CID 141106196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).