[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate

C50H85NO4 — CID 118916429

About [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate

[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate (PubChem CID 118916429) has the molecular formula C50H85NO4 and a molecular weight of 764.23 g/mol. Its IUPAC name is [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
• PubChem CID: 118916429
• Molecular Formula: C50H85NO4
• Molecular Weight: 764.23 g/mol
• Exact Mass: 763.65
• IUPAC Name: [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(COC(=O)CCCN(C)C)c(OCCCCCCCC/C=C\C/C=C\CCCCC)cc1C
• InChI: InChI=1S/C50H85NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-53-48-44-47(45-55-50(52)39-38-40-51(4)5)49(43-46(48)3)54-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43-44H,6-13,18-19,24-42,45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: SFRXQXVSLOXCRJ-ZPPAUJSGSA-N
• XLogP: 14.76
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.23
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
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 [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate?

The IUPAC name of [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate (CID 118916429) is [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate.

What is the SMILES notation for [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate?

The canonical SMILES for [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(COC(=O)CCCN(C)C)c(OCCCCCCCC/C=C\C/C=C\CCCCC)cc1C.

What is the InChIKey of [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate?

The InChIKey is SFRXQXVSLOXCRJ-ZPPAUJSGSA-N. The full InChI is InChI=1S/C50H85NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-53-48-44-47(45-55-50(52)39-38-40-51(4)5)49(43-46(48)3)54-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43-44H,6-13,18-19,24-42,45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate?

[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate has a molecular weight of 764.23 g/mol, XLogP of 14.76, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 118916429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).