docosa-2,5,7,9,11,13-hexaenoic acid

C22H32O2 — CID 90960184

IUPACdocosa-2,5,7,9,11,13-hexaenoic acid
SMILESCCCCCCCCC=CC=CC=CC=CC=CCC=CC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-18,20-21H,2-8,19H2,1H3,(H,23,24)
InChIKeySEYXOMCDZREFCD-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds14

About docosa-2,5,7,9,11,13-hexaenoic acid

docosa-2,5,7,9,11,13-hexaenoic acid (PubChem CID 90960184) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is docosa-2,5,7,9,11,13-hexaenoic acid.

Molecular Properties

Compound Namedocosa-2,5,7,9,11,13-hexaenoic acid
PubChem CID90960184
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namedocosa-2,5,7,9,11,13-hexaenoic acid
SMILESCCCCCCCCC=CC=CC=CC=CC=CCC=CC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-18,20-21H,2-8,19H2,1H3,(H,23,24)
InChIKeySEYXOMCDZREFCD-UHFFFAOYSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze docosa-2,5,7,9,11,13-hexaenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 docosa-2,5,7,9,11,13-hexaenoic acid?
The IUPAC name of docosa-2,5,7,9,11,13-hexaenoic acid (CID 90960184) is docosa-2,5,7,9,11,13-hexaenoic acid.
What is the SMILES notation for docosa-2,5,7,9,11,13-hexaenoic acid?
The canonical SMILES for docosa-2,5,7,9,11,13-hexaenoic acid is CCCCCCCCC=CC=CC=CC=CC=CCC=CC(=O)O.
What is the InChIKey of docosa-2,5,7,9,11,13-hexaenoic acid?
The InChIKey is SEYXOMCDZREFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-18,20-21H,2-8,19H2,1H3,(H,23,24).
What are the key properties of docosa-2,5,7,9,11,13-hexaenoic acid?
docosa-2,5,7,9,11,13-hexaenoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-2,5,7,9,11,13-hexaenoic acid is sourced from PubChem (CID 90960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).