5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid

C29H39NO4 — CID 71256807

About 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid

5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid (PubChem CID 71256807) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 71256807
• Molecular Formula: C29H39NO4
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.29
• IUPAC Name: 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C29H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(4-2)28(32)30-25-21-22-27(31)26(23-25)29(33)34/h5-6,8-9,11-12,14-15,17-18,21-24,31H,3-4,7,10,13,16,19-20H2,1-2H3,(H,30,32)(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: ZWMTVOKIMZYLJC-AAQCHOMXSA-N
• XLogP: 7.59
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid (CID 71256807) is 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)C(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is ZWMTVOKIMZYLJC-AAQCHOMXSA-N. The full InChI is InChI=1S/C29H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(4-2)28(32)30-25-21-22-27(31)26(23-25)29(33)34/h5-6,8-9,11-12,14-15,17-18,21-24,31H,3-4,7,10,13,16,19-20H2,1-2H3,(H,30,32)(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid?

5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 465.63 g/mol, XLogP of 7.59, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 71256807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).