2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid

C60H101NO4 — CID 146337289

About 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid

2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid (PubChem CID 146337289) has the molecular formula C60H101NO4 and a molecular weight of 900.47 g/mol. Its IUPAC name is 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid
• PubChem CID: 146337289
• Molecular Formula: C60H101NO4
• Molecular Weight: 900.47 g/mol
• Exact Mass: 899.77
• IUPAC Name: 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid
• SMILES: CCCCCC=CCC=CCCCCCCCCc1c(C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)nc1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C60H101NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-57(60(62)63)55-58(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-59(56)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,55H,4-15,22-24,31-54H2,1-3H3,(H,62,63)/b19-16?,20-17-,21-18-,28-25?,29-26-,30-27-
• InChIKey: BLCKPPRIYHLCBI-WSYWROSISA-N
• XLogP: 19.52
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.47
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid?

The IUPAC name of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid (CID 146337289) is 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid.

What is the SMILES notation for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid?

The canonical SMILES for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid is CCCCCC=CCC=CCCCCCCCCc1c(C(=O)O)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)nc1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid?

The InChIKey is BLCKPPRIYHLCBI-WSYWROSISA-N. The full InChI is InChI=1S/C60H101NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-57(60(62)63)55-58(64-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)61-59(56)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,55H,4-15,22-24,31-54H2,1-3H3,(H,62,63)/b19-16?,20-17-,21-18-,28-25?,29-26-,30-27-.

What are the key properties of 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid?

2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid has a molecular weight of 900.47 g/mol, XLogP of 19.52, 48 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octadeca-9,12-dienylpyridine-4-carboxylic acid is sourced from PubChem (CID 146337289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).