(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate

C18H29O6- — CID 122391293

IUPAC(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate
SMILESCC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO)OO
InChIInChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/p-1/b7-6-,12-8+,14-10+/t16-,17-/m0/s1
InChIKeyMFVHQYMRUDEPIO-NYOLHIHQSA-M
MW341.42 g/mol
LogP3.26
Rot. Bonds15

About (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate

(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate (PubChem CID 122391293) has the molecular formula C18H29O6- and a molecular weight of 341.42 g/mol. Its IUPAC name is (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate.

Molecular Properties

Compound Name(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate
PubChem CID122391293
Molecular FormulaC18H29O6-
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate
SMILESCC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO)OO
InChIInChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/p-1/b7-6-,12-8+,14-10+/t16-,17-/m0/s1
InChIKeyMFVHQYMRUDEPIO-NYOLHIHQSA-M
XLogP3.26
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate 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

(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
(E)-10-hydroperoxyoctadec-8-enoate
CID 86289553
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
10-hydroperoxydocosa-2,4,6,8-tetraenoic acid
CID 169110902
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
potassium 16-methyloctadecanoate
CID 23706023

Frequently Asked Questions

What is the IUPAC name of (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate?
The IUPAC name of (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate (CID 122391293) is (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate.
What is the SMILES notation for (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate?
The canonical SMILES for (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate is CC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO)OO.
What is the InChIKey of (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate?
The InChIKey is MFVHQYMRUDEPIO-NYOLHIHQSA-M. The full InChI is InChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/p-1/b7-6-,12-8+,14-10+/t16-,17-/m0/s1.
What are the key properties of (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate?
(9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate has a molecular weight of 341.42 g/mol, XLogP of 3.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate is sourced from PubChem (CID 122391293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).