methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate

C21H36O5 — CID 11610350

IUPACmethyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-3-4-10-14-19(23)20(24)17-16-18(22)13-11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20-/m1/s1
InChIKeyXEUHXGNYQTTXAD-PLNZLUCXSA-N
MW368.51 g/mol
LogP3.44
Rot. Bonds15

About methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate

methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate (PubChem CID 11610350) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
PubChem CID11610350
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-3-4-10-14-19(23)20(24)17-16-18(22)13-11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20-/m1/s1
InChIKeyXEUHXGNYQTTXAD-PLNZLUCXSA-N
XLogP3.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate with MolForge

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Related Compounds

methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
CID 163048418
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
(5Z,8Z,11Z,14R,15E,17R,18R)-14,17,18-trihydroxyicosa-5,8,11,15-tetraenoic acid
CID 171118583
methyl octadeca-6,9-dienoate
CID 549027
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate?
The IUPAC name of methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate (CID 11610350) is methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate.
What is the SMILES notation for methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate?
The canonical SMILES for methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate is CCCCC[C@H](O)[C@H](O)/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate?
The InChIKey is XEUHXGNYQTTXAD-PLNZLUCXSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-10-14-19(23)20(24)17-16-18(22)13-11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20-/m1/s1.
What are the key properties of methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate?
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate has a molecular weight of 368.51 g/mol, XLogP of 3.44, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate is sourced from PubChem (CID 11610350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).