2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid

C26H37NO4 — CID 70293088

IUPAC2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
SMILESCCCCCC=CCC=CCC=CCCCCCC(OC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C26H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(25(28)29)31-26(30)23-19-18-21-27-22-23/h6-7,9-10,12-13,18-19,21-22,24H,2-5,8,11,14-17,20H2,1H3,(H,28,29)
InChIKeyZHFQNPWYDIFULO-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.67
Rot. Bonds17

About 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid

2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid (PubChem CID 70293088) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid.

Molecular Properties

Compound Name2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
PubChem CID70293088
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
SMILESCCCCCC=CCC=CCC=CCCCCCC(OC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C26H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(25(28)29)31-26(30)23-19-18-21-27-22-23/h6-7,9-10,12-13,18-19,21-22,24H,2-5,8,11,14-17,20H2,1H3,(H,28,29)
InChIKeyZHFQNPWYDIFULO-UHFFFAOYSA-N
XLogP6.67
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate
CID 100931445
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate
CID 11028281
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid?
The IUPAC name of 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid (CID 70293088) is 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid.
What is the SMILES notation for 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid?
The canonical SMILES for 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid is CCCCCC=CCC=CCC=CCCCCCC(OC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid?
The InChIKey is ZHFQNPWYDIFULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(25(28)29)31-26(30)23-19-18-21-27-22-23/h6-7,9-10,12-13,18-19,21-22,24H,2-5,8,11,14-17,20H2,1H3,(H,28,29).
What are the key properties of 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid?
2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid has a molecular weight of 427.59 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid is sourced from PubChem (CID 70293088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).