methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate

C35H47NO4 — CID 59805041

About methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate

methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate (PubChem CID 59805041) has the molecular formula C35H47NO4 and a molecular weight of 545.76 g/mol. Its IUPAC name is methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate
• PubChem CID: 59805041
• Molecular Formula: C35H47NO4
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.35
• IUPAC Name: methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate
• SMILES: C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)NCC(=O)OC
• InChI: InChI=1S/C35H47NO4/c1-9-28(2)18-12-19-29(3)16-10-11-17-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)27-40-35(38)36-26-34(37)39-8/h9-14,16-23,25H,1,15,24,26-27H2,2-8H3,(H,36,38)/b11-10+,19-12+,20-13+,22-14+,28-18+,29-16+,30-17+,31-21+,32-23+,33-25+
• InChIKey: WCTFDBMIKQRJEX-NIHAHCDJSA-N
• XLogP: 8.75
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate?

The IUPAC name of methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate (CID 59805041) is methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate.

What is the SMILES notation for methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate?

The canonical SMILES for methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate is C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)NCC(=O)OC.

What is the InChIKey of methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate?

The InChIKey is WCTFDBMIKQRJEX-NIHAHCDJSA-N. The full InChI is InChI=1S/C35H47NO4/c1-9-28(2)18-12-19-29(3)16-10-11-17-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)27-40-35(38)36-26-34(37)39-8/h9-14,16-23,25H,1,15,24,26-27H2,2-8H3,(H,36,38)/b11-10+,19-12+,20-13+,22-14+,28-18+,29-16+,30-17+,31-21+,32-23+,33-25+.

What are the key properties of methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate?

methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate has a molecular weight of 545.76 g/mol, XLogP of 8.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaenoxy]carbonylamino]acetate is sourced from PubChem (CID 59805041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).