octacosa-10,13,16,19,22,25-hexaenoic acid

C28H44O2 — CID 75955160

IUPACoctacosa-10,13,16,19,22,25-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)O
InChIInChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)
InChIKeyBQXYAHWVQOZPTF-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.89
Rot. Bonds20

About octacosa-10,13,16,19,22,25-hexaenoic acid

octacosa-10,13,16,19,22,25-hexaenoic acid (PubChem CID 75955160) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is octacosa-10,13,16,19,22,25-hexaenoic acid.

Molecular Properties

Compound Nameoctacosa-10,13,16,19,22,25-hexaenoic acid
PubChem CID75955160
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Nameoctacosa-10,13,16,19,22,25-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)O
InChIInChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)
InChIKeyBQXYAHWVQOZPTF-UHFFFAOYSA-N
XLogP8.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.89
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'}

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Related Compounds

icosa-8,14,17-trienoic acid
CID 54189424
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 173150856
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
CID 87552029

Frequently Asked Questions

What is the IUPAC name of octacosa-10,13,16,19,22,25-hexaenoic acid?
The IUPAC name of octacosa-10,13,16,19,22,25-hexaenoic acid (CID 75955160) is octacosa-10,13,16,19,22,25-hexaenoic acid.
What is the SMILES notation for octacosa-10,13,16,19,22,25-hexaenoic acid?
The canonical SMILES for octacosa-10,13,16,19,22,25-hexaenoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)O.
What is the InChIKey of octacosa-10,13,16,19,22,25-hexaenoic acid?
The InChIKey is BQXYAHWVQOZPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30).
What are the key properties of octacosa-10,13,16,19,22,25-hexaenoic acid?
octacosa-10,13,16,19,22,25-hexaenoic acid has a molecular weight of 412.66 g/mol, XLogP of 8.89, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacosa-10,13,16,19,22,25-hexaenoic acid is sourced from PubChem (CID 75955160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).