octacosa-20,23,26-trienoic acid

C28H50O2 — CID 169277364

IUPACoctacosa-20,23,26-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H50O2/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/h2-3,5-6,8-9H,4,7,10-27H2,1H3,(H,29,30)
InChIKeyLMMHLJTYAYCXIF-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.56
Rot. Bonds23

About octacosa-20,23,26-trienoic acid

octacosa-20,23,26-trienoic acid (PubChem CID 169277364) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is octacosa-20,23,26-trienoic acid.

Molecular Properties

Compound Nameoctacosa-20,23,26-trienoic acid
PubChem CID169277364
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Nameoctacosa-20,23,26-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H50O2/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/h2-3,5-6,8-9H,4,7,10-27H2,1H3,(H,29,30)
InChIKeyLMMHLJTYAYCXIF-UHFFFAOYSA-N
XLogP9.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.56
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

nonacosa-21,24,27-trienoic acid
CID 169276996
henicosa-13,16,19-trienoic acid
CID 169277363
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
CID 175736051
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(8Z,11Z,14Z)-nonadeca-8,11,14-trienoic acid
CID 127257850
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
henicosa-15,18-dienoic acid
CID 169277369
henicosa-11,14,17-trienoic acid
CID 169277280

Frequently Asked Questions

What is the IUPAC name of octacosa-20,23,26-trienoic acid?
The IUPAC name of octacosa-20,23,26-trienoic acid (CID 169277364) is octacosa-20,23,26-trienoic acid.
What is the SMILES notation for octacosa-20,23,26-trienoic acid?
The canonical SMILES for octacosa-20,23,26-trienoic acid is CC=CCC=CCC=CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octacosa-20,23,26-trienoic acid?
The InChIKey is LMMHLJTYAYCXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/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/h2-3,5-6,8-9H,4,7,10-27H2,1H3,(H,29,30).
What are the key properties of octacosa-20,23,26-trienoic acid?
octacosa-20,23,26-trienoic acid has a molecular weight of 418.71 g/mol, XLogP of 9.56, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacosa-20,23,26-trienoic acid is sourced from PubChem (CID 169277364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).