5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid

C34H42O5 — CID 25189638

IUPAC5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H30O2.C14H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h10-19H,2-9H2,1H3,(H,21,22);1-9,15-17H/b11-10+,13-12+,15-14+,17-16+,19-18+;2-1+
InChIKeyGFNNJUOMFZJBDR-UZUHLTMKSA-N
MW530.71 g/mol
LogP8.97
Rot. Bonds15

About 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid

5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid (PubChem CID 25189638) has the molecular formula C34H42O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
PubChem CID25189638
Molecular FormulaC34H42O5
Molecular Weight530.71 g/mol
Exact Mass530.30
IUPAC Name5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H30O2.C14H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h10-19H,2-9H2,1H3,(H,21,22);1-9,15-17H/b11-10+,13-12+,15-14+,17-16+,19-18+;2-1+
InChIKeyGFNNJUOMFZJBDR-UZUHLTMKSA-N
XLogP8.97
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid (CID 25189638) is 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?
The InChIKey is GFNNJUOMFZJBDR-UZUHLTMKSA-N. The full InChI is InChI=1S/C20H30O2.C14H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h10-19H,2-9H2,1H3,(H,21,22);1-9,15-17H/b11-10+,13-12+,15-14+,17-16+,19-18+;2-1+.
What are the key properties of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 530.71 g/mol, XLogP of 8.97, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 25189638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).