octacosa-10,13,16-trienoic acid

C28H50O2 — CID 169277248

IUPACoctacosa-10,13,16-trienoic acid
SMILESCCCCCCCCCCCC=CCC=CCC=CCCCCCCCCC(=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/h12-13,15-16,18-19H,2-11,14,17,20-27H2,1H3,(H,29,30)
InChIKeyWLBANDQGTCNETG-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.56
Rot. Bonds23

About octacosa-10,13,16-trienoic acid

octacosa-10,13,16-trienoic acid (PubChem CID 169277248) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is octacosa-10,13,16-trienoic acid.

Molecular Properties

Compound Nameoctacosa-10,13,16-trienoic acid
PubChem CID169277248
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Nameoctacosa-10,13,16-trienoic acid
SMILESCCCCCCCCCCCC=CCC=CCC=CCCCCCCCCC(=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/h12-13,15-16,18-19H,2-11,14,17,20-27H2,1H3,(H,29,30)
InChIKeyWLBANDQGTCNETG-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'}

Analyze octacosa-10,13,16-trienoic 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

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220

Frequently Asked Questions

What is the IUPAC name of octacosa-10,13,16-trienoic acid?
The IUPAC name of octacosa-10,13,16-trienoic acid (CID 169277248) is octacosa-10,13,16-trienoic acid.
What is the SMILES notation for octacosa-10,13,16-trienoic acid?
The canonical SMILES for octacosa-10,13,16-trienoic acid is CCCCCCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)O.
What is the InChIKey of octacosa-10,13,16-trienoic acid?
The InChIKey is WLBANDQGTCNETG-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/h12-13,15-16,18-19H,2-11,14,17,20-27H2,1H3,(H,29,30).
What are the key properties of octacosa-10,13,16-trienoic acid?
octacosa-10,13,16-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-10,13,16-trienoic acid is sourced from PubChem (CID 169277248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).