docosahexaenoic acid(DHA)

C22H32O2 — CID 45934466

IUPAC(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C/C/C=C\C/C=C\C/C=C\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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-MRQLBRKVSA-N
MW328.50 g/mol
LogP6.20
Rot. Bonds14

About docosahexaenoic acid(DHA)

docosahexaenoic acid(DHA) (PubChem CID 45934466) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid.

Molecular Properties

Compound Namedocosahexaenoic acid(DHA)
PubChem CID45934466
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C/C/C=C\C/C=C\C/C=C\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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-MRQLBRKVSA-N
XLogP6.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity462

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Arachidonic Acid
CID 444899
Icosapent
CID 446284
Doconexent
CID 445580
Eicosapentaenoic Acid
CID 5282847
cis-4-Octenedioic acid
CID 11805205
Mead Acid
CID 5312531
Icosa-5,8,11,14-tetraenoic acid
CID 5312542
4,7,10,13,16,19-Docosahexaenoic acid
CID 5353594
4-Decenoic Acid
CID 93732
Pinolenic acid
CID 5312495
Osbond acid
CID 6441454
5-Decenoic acid, (5E)-
CID 5362593

Frequently Asked Questions

What is the IUPAC name of docosahexaenoic acid(DHA)?
The IUPAC name of docosahexaenoic acid(DHA) (CID 45934466) is (4Z,7Z,10Z,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid.
What is the SMILES notation for docosahexaenoic acid(DHA)?
The canonical SMILES for docosahexaenoic acid(DHA) is CC/C=C\C/C=C\C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of docosahexaenoic acid(DHA)?
The InChIKey is MBMBGCFOFBJSGT-MRQLBRKVSA-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/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,13-12-,16-15-,19-18-.
What are the key properties of docosahexaenoic acid(DHA)?
docosahexaenoic acid(DHA) has a molecular weight of 328.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosahexaenoic acid(DHA) is sourced from PubChem (CID 45934466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).