methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate

C23H34O4 — CID 155000456

IUPACmethyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
SMILESCC/C=C\CC(O)/C=C/C=C\C=C\C=C\C(O)CC/C=C\CCC(=O)OC
InChIInChI=1S/C23H34O4/c1-3-4-11-16-21(24)17-12-7-5-6-8-13-18-22(25)19-14-9-10-15-20-23(26)27-2/h4-13,17-18,21-22,24-25H,3,14-16,19-20H2,1-2H3/b7-5-,8-6+,10-9-,11-4-,17-12+,18-13+
InChIKeyIBKPGNRBYSEPJG-KHCBMHAJSA-N
MW374.52 g/mol
LogP4.58
Rot. Bonds14

About methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate

methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate (PubChem CID 155000456) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate.

Molecular Properties

Compound Namemethyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
PubChem CID155000456
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
SMILESCC/C=C\CC(O)/C=C/C=C\C=C\C=C\C(O)CC/C=C\CCC(=O)OC
InChIInChI=1S/C23H34O4/c1-3-4-11-16-21(24)17-12-7-5-6-8-13-18-22(25)19-14-9-10-15-20-23(26)27-2/h4-13,17-18,21-22,24-25H,3,14-16,19-20H2,1-2H3/b7-5-,8-6+,10-9-,11-4-,17-12+,18-13+
InChIKeyIBKPGNRBYSEPJG-KHCBMHAJSA-N
XLogP4.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate with MolForge

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Related Compounds

methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975958
methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
CID 89234678
methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate
CID 126755917
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate
CID 166964069

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate?
The IUPAC name of methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate (CID 155000456) is methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate.
What is the SMILES notation for methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate?
The canonical SMILES for methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C\C=C\C=C\C(O)CC/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate?
The InChIKey is IBKPGNRBYSEPJG-KHCBMHAJSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-4-11-16-21(24)17-12-7-5-6-8-13-18-22(25)19-14-9-10-15-20-23(26)27-2/h4-13,17-18,21-22,24-25H,3,14-16,19-20H2,1-2H3/b7-5-,8-6+,10-9-,11-4-,17-12+,18-13+.
What are the key properties of methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate?
methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate has a molecular weight of 374.52 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate is sourced from PubChem (CID 155000456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).