docosa-3,6,9,12,15,18-hexaenoic acid

C22H32O2 — CID 57358010

IUPACdocosa-3,6,9,12,15,18-hexaenoic acid
SMILESCCCC=CCC=CCC=CCC=CCC=CCC=CCC(=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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21H2,1H3,(H,23,24)
InChIKeyPBDDANQNUSTEJT-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds14

About docosa-3,6,9,12,15,18-hexaenoic acid

docosa-3,6,9,12,15,18-hexaenoic acid (PubChem CID 57358010) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is docosa-3,6,9,12,15,18-hexaenoic acid.

Molecular Properties

Compound Namedocosa-3,6,9,12,15,18-hexaenoic acid
PubChem CID57358010
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namedocosa-3,6,9,12,15,18-hexaenoic acid
SMILESCCCC=CCC=CCC=CCC=CCC=CCC=CCC(=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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21H2,1H3,(H,23,24)
InChIKeyPBDDANQNUSTEJT-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze docosa-3,6,9,12,15,18-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

(3E,6E,14E)-icosa-3,6,14-trienoic acid
CID 166679745
(3Z,6Z)-hexadeca-3,6-dienoic acid
CID 87941729
(3E,11E,14E)-icosa-3,11,14-trienoic acid
CID 23220132
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
methyl (3E,6E)-deca-3,6-dienoate
CID 18319379
(8E,11E,14E)-octadeca-8,11,14-trienoic acid
CID 6507258
henicosa-11,14,17-trienoic acid
CID 169277280
(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
(5Z,13Z,16Z)-icosa-5,13,16-trienoic acid
CID 52921834
(9Z)-hexadeca-9,12-dienoic acid
CID 87441116
10-aminodeca-3,6-dienoic acid
CID 123700269

Frequently Asked Questions

What is the IUPAC name of docosa-3,6,9,12,15,18-hexaenoic acid?
The IUPAC name of docosa-3,6,9,12,15,18-hexaenoic acid (CID 57358010) is docosa-3,6,9,12,15,18-hexaenoic acid.
What is the SMILES notation for docosa-3,6,9,12,15,18-hexaenoic acid?
The canonical SMILES for docosa-3,6,9,12,15,18-hexaenoic acid is CCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)O.
What is the InChIKey of docosa-3,6,9,12,15,18-hexaenoic acid?
The InChIKey is PBDDANQNUSTEJT-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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21H2,1H3,(H,23,24).
What are the key properties of docosa-3,6,9,12,15,18-hexaenoic acid?
docosa-3,6,9,12,15,18-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-3,6,9,12,15,18-hexaenoic acid is sourced from PubChem (CID 57358010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).