[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C36H42O4 — CID 24780076

IUPAC[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C36H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(39)40-35-29-32(28-34(38)30-35)23-22-31-24-26-33(37)27-25-31/h3-4,6-7,9-10,12-13,15-16,18-19,22-30,37-38H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,23-22+
InChIKeyYCBZIYYGOGAWHG-AWZVLNPTSA-N
MW538.73 g/mol
LogP9.65
Rot. Bonds17

About [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 24780076) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID24780076
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Name[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C36H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(39)40-35-29-32(28-34(38)30-35)23-22-31-24-26-33(37)27-25-31/h3-4,6-7,9-10,12-13,15-16,18-19,22-30,37-38H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,23-22+
InChIKeyYCBZIYYGOGAWHG-AWZVLNPTSA-N
XLogP9.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] docosa-4,7,10,13,16,19-hexaenoate
CID 123762304
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305889
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
O-silyl resveratrol
CID 171364243
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 24780076) is [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.
What is the InChIKey of [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is YCBZIYYGOGAWHG-AWZVLNPTSA-N. The full InChI is InChI=1S/C36H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(39)40-35-29-32(28-34(38)30-35)23-22-31-24-26-33(37)27-25-31/h3-4,6-7,9-10,12-13,15-16,18-19,22-30,37-38H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,23-22+.
What are the key properties of [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 538.73 g/mol, XLogP of 9.65, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 24780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).