(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate

C18H29O4- — CID 86289458

IUPAC(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)[O-])OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+/t17-/m1/s1
InChIKeyNBHLHVQEXIPLAI-NHRFXGAXSA-M
MW309.43 g/mol
LogP3.79
Rot. Bonds14

About (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate

(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate (PubChem CID 86289458) has the molecular formula C18H29O4- and a molecular weight of 309.43 g/mol. Its IUPAC name is (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate.

Molecular Properties

Compound Name(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
PubChem CID86289458
Molecular FormulaC18H29O4-
Molecular Weight309.43 g/mol
Exact Mass309.21
IUPAC Name(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)[O-])OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+/t17-/m1/s1
InChIKeyNBHLHVQEXIPLAI-NHRFXGAXSA-M
XLogP3.79
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate with MolForge

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Related Compounds

(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652465
12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652466
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(E)-10-hydroperoxyoctadec-8-enoate
CID 86289553
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 78382137
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248

Frequently Asked Questions

What is the IUPAC name of (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate?
The IUPAC name of (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate (CID 86289458) is (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate.
What is the SMILES notation for (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate?
The canonical SMILES for (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate is CCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)[O-])OO.
What is the InChIKey of (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate?
The InChIKey is NBHLHVQEXIPLAI-NHRFXGAXSA-M. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+/t17-/m1/s1.
What are the key properties of (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate?
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate has a molecular weight of 309.43 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate is sourced from PubChem (CID 86289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).