2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C29H50N2O6 — CID 155132355

About 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 155132355) has the molecular formula C29H50N2O6 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 155132355
• Molecular Formula: C29H50N2O6
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.37
• IUPAC Name: 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)CN1CC(CO)C1
• InChI: InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)37-21-19-31(18-20-36-26-33)28(34)24-30-22-27(23-30)25-32/h6-7,9-10,26-27,32H,2-5,8,11-25H2,1H3/b7-6-,10-9-
• InChIKey: HATJNQWHZOOGHD-HZJYTTRNSA-N
• XLogP: 4.27
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 155132355) is 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)CN1CC(CO)C1.

What is the InChIKey of 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is HATJNQWHZOOGHD-HZJYTTRNSA-N. The full InChI is InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)37-21-19-31(18-20-36-26-33)28(34)24-30-22-27(23-30)25-32/h6-7,9-10,26-27,32H,2-5,8,11-25H2,1H3/b7-6-,10-9-.

What are the key properties of 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 522.73 g/mol, XLogP of 4.27, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 155132355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).