1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine

C44H79NO2 — CID 58559621

About 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine

1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine (PubChem CID 58559621) has the molecular formula C44H79NO2 and a molecular weight of 654.12 g/mol. Its IUPAC name is 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine.

Molecular Properties

• Compound Name: 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine
• PubChem CID: 58559621
• Molecular Formula: C44H79NO2
• Molecular Weight: 654.12 g/mol
• Exact Mass: 653.61
• IUPAC Name: 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN2CC2C)O1
• InChI: InChI=1S/C44H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(46-41-43(47-44)36-39-45-40-42(45)3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: VEMHONULKBHNCG-QYCRHRGJSA-N
• XLogP: 13.60
• TPSA: 21.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.12
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine?

The IUPAC name of 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine (CID 58559621) is 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine.

What is the SMILES notation for 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine?

The canonical SMILES for 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN2CC2C)O1.

What is the InChIKey of 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine?

The InChIKey is VEMHONULKBHNCG-QYCRHRGJSA-N. The full InChI is InChI=1S/C44H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(46-41-43(47-44)36-39-45-40-42(45)3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine?

1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine has a molecular weight of 654.12 g/mol, XLogP of 13.60, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine is sourced from PubChem (CID 58559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).