[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate

C46H77NO4 — CID 144696181

About [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate

[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate (PubChem CID 144696181) has the molecular formula C46H77NO4 and a molecular weight of 708.12 g/mol. Its IUPAC name is [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
• PubChem CID: 144696181
• Molecular Formula: C46H77NO4
• Molecular Weight: 708.12 g/mol
• Exact Mass: 707.59
• IUPAC Name: [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(COC(=O)CNC)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)c1
• InChI: InChI=1S/C46H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-49-44-38-43(42-51-46(48)41-47-3)39-45(40-44)50-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38-40,47H,4-11,16-17,22-37,41-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: YNNKSXRZAXCWSH-QYCRHRGJSA-N
• XLogP: 13.33
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.12
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate?

The IUPAC name of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate (CID 144696181) is [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(COC(=O)CNC)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)c1.

What is the InChIKey of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate?

The InChIKey is YNNKSXRZAXCWSH-QYCRHRGJSA-N. The full InChI is InChI=1S/C46H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-49-44-38-43(42-51-46(48)41-47-3)39-45(40-44)50-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38-40,47H,4-11,16-17,22-37,41-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate?

[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate has a molecular weight of 708.12 g/mol, XLogP of 13.33, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 144696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).