methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate

C21H34O4 — CID 88553719

IUPACmethyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCCC/C=C/C=C/C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20(23)17-15-18-21(24)25-2/h8-14,16,19-20,22-23H,3-7,15,17-18H2,1-2H3/b9-8+,11-10+,13-12-,16-14+/t19-,20+/m1/s1
InChIKeyIYLJFYOOGOSIKX-JAACSNSISA-N
MW350.50 g/mol
LogP4.25
Rot. Bonds14

About methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate

methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 88553719) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
PubChem CID88553719
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCCC/C=C/C=C/C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20(23)17-15-18-21(24)25-2/h8-14,16,19-20,22-23H,3-7,15,17-18H2,1-2H3/b9-8+,11-10+,13-12-,16-14+/t19-,20+/m1/s1
InChIKeyIYLJFYOOGOSIKX-JAACSNSISA-N
XLogP4.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
CID 23389326
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (5R,6S,7E,9E,11Z,14Z)-5-chloro-6-hydroxyicosa-7,9,11,14-tetraenoate
CID 134900210
methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
CID 173381597
methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
CID 10179525
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate?
The IUPAC name of methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate (CID 88553719) is methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate.
What is the SMILES notation for methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate?
The canonical SMILES for methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate is CCCCCC/C=C/C=C/C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate?
The InChIKey is IYLJFYOOGOSIKX-JAACSNSISA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20(23)17-15-18-21(24)25-2/h8-14,16,19-20,22-23H,3-7,15,17-18H2,1-2H3/b9-8+,11-10+,13-12-,16-14+/t19-,20+/m1/s1.
What are the key properties of methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate?
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 350.50 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 88553719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).