2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C20H31NO5 — CID 88687133

About 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 88687133) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
• PubChem CID: 88687133
• Molecular Formula: C20H31NO5
• Molecular Weight: 365.47 g/mol
• Exact Mass: 365.22
• IUPAC Name: 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
• SMILES: CCCCCCCCC(O)C#CC1CC2/C(=N\OCC(=O)O)CC2C1O
• InChI: InChI=1S/C20H31NO5/c1-2-3-4-5-6-7-8-15(22)10-9-14-11-16-17(20(14)25)12-18(16)21-26-13-19(23)24/h14-17,20,22,25H,2-8,11-13H2,1H3,(H,23,24)/b21-18-
• InChIKey: CRKVQIHNKXNYQU-UZYVYHOESA-N
• XLogP: 2.58
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 88687133) is 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is CCCCCCCCC(O)C#CC1CC2/C(=N\OCC(=O)O)CC2C1O.

What is the InChIKey of 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?

The InChIKey is CRKVQIHNKXNYQU-UZYVYHOESA-N. The full InChI is InChI=1S/C20H31NO5/c1-2-3-4-5-6-7-8-15(22)10-9-14-11-16-17(20(14)25)12-18(16)21-26-13-19(23)24/h14-17,20,22,25H,2-8,11-13H2,1H3,(H,23,24)/b21-18-.

What are the key properties of 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?

2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 365.47 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 88687133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).