2-hydroxyhenicosa-2,4,6,8-tetraenoic acid

C21H34O3 — CID 175806020

IUPAC2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCC=CC=CC=CC=C(O)C(=O)O
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h13-19,22H,2-12H2,1H3,(H,23,24)
InChIKeyXAEAHUNOQIHLLL-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.49
Rot. Bonds15

About 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid

2-hydroxyhenicosa-2,4,6,8-tetraenoic acid (PubChem CID 175806020) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
PubChem CID175806020
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCC=CC=CC=CC=C(O)C(=O)O
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h13-19,22H,2-12H2,1H3,(H,23,24)
InChIKeyXAEAHUNOQIHLLL-UHFFFAOYSA-N
XLogP6.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexadeca-2,4,6-trienoic acid
CID 175162220
7,8-dihydroxydocosa-2,4,6,8,10-pentaenoic acid
CID 169110944
potassium 2-hydroxyicosa-2,4-dienoate
CID 172807710
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(1E,3E,5E,7E,9E)-1-aminoicosa-1,3,5,7,9-pentaen-1-ol
CID 165388962
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(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
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid?
The IUPAC name of 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid (CID 175806020) is 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid?
The canonical SMILES for 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid is CCCCCCCCCCCCC=CC=CC=CC=C(O)C(=O)O.
What is the InChIKey of 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid?
The InChIKey is XAEAHUNOQIHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h13-19,22H,2-12H2,1H3,(H,23,24).
What are the key properties of 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid?
2-hydroxyhenicosa-2,4,6,8-tetraenoic acid has a molecular weight of 334.50 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhenicosa-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 175806020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).