(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

C59H104O8 — CID 163966130

IUPAC(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
SMILESCC.CC.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C=C\C(C/C=C\CCCCC(=O)O)OO.CCCCC/C=C\C=C\C=O.CCCCC/C=C\CC=O
InChIInChI=1S/C18H30O4.C18H30O2.C10H16O.C9H16O.2C2H6/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9-10;2*1-2/h6,8-9,11-12,14,17,21H,2-5,7,10,13,15-16H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);6-10H,2-5H2,1H3;6-7,9H,2-5,8H2,1H3;2*1-2H3/b8-6-,12-9-,14-11+;7-6-,10-9-,13-12-;7-6-,9-8+;7-6-;;
InChIKeySLXRVBAMHZZSDQ-CDFXKGIWSA-N
MW941.47 g/mol
LogP18.43
Rot. Bonds39

About (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid

(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (PubChem CID 163966130) has the molecular formula C59H104O8 and a molecular weight of 941.47 g/mol. Its IUPAC name is (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
PubChem CID163966130
Molecular FormulaC59H104O8
Molecular Weight941.47 g/mol
Exact Mass940.77
IUPAC Name(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
SMILESCC.CC.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C=C\C(C/C=C\CCCCC(=O)O)OO.CCCCC/C=C\C=C\C=O.CCCCC/C=C\CC=O
InChIInChI=1S/C18H30O4.C18H30O2.C10H16O.C9H16O.2C2H6/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9-10;2*1-2/h6,8-9,11-12,14,17,21H,2-5,7,10,13,15-16H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);6-10H,2-5H2,1H3;6-7,9H,2-5,8H2,1H3;2*1-2H3/b8-6-,12-9-,14-11+;7-6-,10-9-,13-12-;7-6-,9-8+;7-6-;;
InChIKeySLXRVBAMHZZSDQ-CDFXKGIWSA-N
XLogP18.43
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.47
LogP ≤ 518.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid with MolForge

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Related Compounds

(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652465
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
CID 5283181
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The IUPAC name of (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid (CID 163966130) is (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid.
What is the SMILES notation for (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The canonical SMILES for (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid is CC.CC.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C=C\C(C/C=C\CCCCC(=O)O)OO.CCCCC/C=C\C=C\C=O.CCCCC/C=C\CC=O.
What is the InChIKey of (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
The InChIKey is SLXRVBAMHZZSDQ-CDFXKGIWSA-N. The full InChI is InChI=1S/C18H30O4.C18H30O2.C10H16O.C9H16O.2C2H6/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9-10;2*1-2/h6,8-9,11-12,14,17,21H,2-5,7,10,13,15-16H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);6-10H,2-5H2,1H3;6-7,9H,2-5,8H2,1H3;2*1-2H3/b8-6-,12-9-,14-11+;7-6-,10-9-,13-12-;7-6-,9-8+;7-6-;;.
What are the key properties of (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid?
(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid has a molecular weight of 941.47 g/mol, XLogP of 18.43, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 163966130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).