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

C44H72O4 — CID 158920983

IUPACdocosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O.CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O
InChIInChI=1S/2C22H36O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*14-21H,2-13H2,1H3,(H,23,24)
InChIKeyJHVFXMZKVWJVLC-UHFFFAOYSA-N
MW665.06 g/mol
LogP13.99
Rot. Bonds32

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

docosa-2,4,6,8-tetraenoic acid (PubChem CID 158920983) has the molecular formula C44H72O4 and a molecular weight of 665.06 g/mol. Its IUPAC name is docosa-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Namedocosa-2,4,6,8-tetraenoic acid
PubChem CID158920983
Molecular FormulaC44H72O4
Molecular Weight665.06 g/mol
Exact Mass664.54
IUPAC Namedocosa-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O.CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O
InChIInChI=1S/2C22H36O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*14-21H,2-13H2,1H3,(H,23,24)
InChIKeyJHVFXMZKVWJVLC-UHFFFAOYSA-N
XLogP13.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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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
(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
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989

Frequently Asked Questions

What is the IUPAC name of docosa-2,4,6,8-tetraenoic acid?
The IUPAC name of docosa-2,4,6,8-tetraenoic acid (CID 158920983) is docosa-2,4,6,8-tetraenoic acid.
What is the SMILES notation for docosa-2,4,6,8-tetraenoic acid?
The canonical SMILES for docosa-2,4,6,8-tetraenoic acid is CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O.CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O.
What is the InChIKey of docosa-2,4,6,8-tetraenoic acid?
The InChIKey is JHVFXMZKVWJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H36O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*14-21H,2-13H2,1H3,(H,23,24).
What are the key properties of docosa-2,4,6,8-tetraenoic acid?
docosa-2,4,6,8-tetraenoic acid has a molecular weight of 665.06 g/mol, XLogP of 13.99, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 158920983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).