docosa-4,7,10,14,16,18-hexaenoic acid

C22H32O2 — CID 123967025

IUPACdocosa-4,7,10,14,16,18-hexaenoic acid
SMILESCCCC=CC=CC=CCCC=CCC=CCC=CCCC(=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/h4-9,12-13,15-16,18-19H,2-3,10-11,14,17,20-21H2,1H3,(H,23,24)
InChIKeyFOGJUDYLRYRHGY-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds14

About docosa-4,7,10,14,16,18-hexaenoic acid

docosa-4,7,10,14,16,18-hexaenoic acid (PubChem CID 123967025) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is docosa-4,7,10,14,16,18-hexaenoic acid.

Molecular Properties

Compound Namedocosa-4,7,10,14,16,18-hexaenoic acid
PubChem CID123967025
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namedocosa-4,7,10,14,16,18-hexaenoic acid
SMILESCCCC=CC=CC=CCCC=CCC=CCC=CCCC(=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/h4-9,12-13,15-16,18-19H,2-3,10-11,14,17,20-21H2,1H3,(H,23,24)
InChIKeyFOGJUDYLRYRHGY-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
docosa-4,8,10,13,16-pentaenoic acid
CID 91036975
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
docosa-4,8,10,12,16-pentaenoic acid
CID 91288840
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278
(4Z,7E,10E,13E,18E)-17-oxodocosa-4,7,10,13,18-pentaenoic acid
CID 10269046
(4E,6E,8E,10E,12E,17E)-docosa-4,6,8,10,12,17-hexaenoic acid
CID 153399699
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of docosa-4,7,10,14,16,18-hexaenoic acid?
The IUPAC name of docosa-4,7,10,14,16,18-hexaenoic acid (CID 123967025) is docosa-4,7,10,14,16,18-hexaenoic acid.
What is the SMILES notation for docosa-4,7,10,14,16,18-hexaenoic acid?
The canonical SMILES for docosa-4,7,10,14,16,18-hexaenoic acid is CCCC=CC=CC=CCCC=CCC=CCC=CCCC(=O)O.
What is the InChIKey of docosa-4,7,10,14,16,18-hexaenoic acid?
The InChIKey is FOGJUDYLRYRHGY-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/h4-9,12-13,15-16,18-19H,2-3,10-11,14,17,20-21H2,1H3,(H,23,24).
What are the key properties of docosa-4,7,10,14,16,18-hexaenoic acid?
docosa-4,7,10,14,16,18-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-4,7,10,14,16,18-hexaenoic acid is sourced from PubChem (CID 123967025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).