[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate

C34H42O4 — CID 68913486

IUPAC[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(37)38-33-24-22-29(23-25-33)20-21-30-26-31(35)28-32(36)27-30/h6-7,9-10,12-13,15-16,20-28,35-36H,2-5,8,11,14,17-19H2,1H3
InChIKeyBUHUOTRJOVORQP-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.32
Rot. Bonds17

About [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate

[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate (PubChem CID 68913486) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
PubChem CID68913486
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(37)38-33-24-22-29(23-25-33)20-21-30-26-31(35)28-32(36)27-30/h6-7,9-10,12-13,15-16,20-28,35-36H,2-5,8,11,14,17-19H2,1H3
InChIKeyBUHUOTRJOVORQP-UHFFFAOYSA-N
XLogP9.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
[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
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] docosa-4,7,10,13,16,19-hexaenoate
CID 123762304
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 135188325
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
(4-formylphenyl) hexanoate
CID 3084911
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate?
The IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate (CID 68913486) is [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1.
What is the InChIKey of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate?
The InChIKey is BUHUOTRJOVORQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(37)38-33-24-22-29(23-25-33)20-21-30-26-31(35)28-32(36)27-30/h6-7,9-10,12-13,15-16,20-28,35-36H,2-5,8,11,14,17-19H2,1H3.
What are the key properties of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate?
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate has a molecular weight of 514.71 g/mol, XLogP of 9.32, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 68913486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).