tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate

C41H69NO8 — CID 144573626

About tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate

tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate (PubChem CID 144573626) has the molecular formula C41H69NO8 and a molecular weight of 704.00 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate
• PubChem CID: 144573626
• Molecular Formula: C41H69NO8
• Molecular Weight: 704.00 g/mol
• Exact Mass: 703.50
• IUPAC Name: tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C[C@@H](CCOC)C(=O)OC(C)(C)C.CCCCOc1ccc(C[C@H](NC=O)C(=O)OC)cc1
• InChI: InChI=1S/C26H48O4.C15H21NO4/c1-6-7-8-12-16-19-24(27)20-17-14-11-9-10-13-15-18-23(21-22-29-5)25(28)30-26(2,3)4;1-3-4-9-20-13-7-5-12(6-8-13)10-14(16-11-17)15(18)19-2/h13,15,23H,6-12,14,16-22H2,1-5H3;5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17)/b15-13+;/t23-;14-/m00/s1
• InChIKey: QADKCQHXBDPPOY-QLMFUXDUSA-N
• XLogP: 8.89
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.00
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate?

The IUPAC name of tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate (CID 144573626) is tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate.

What is the SMILES notation for tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate?

The canonical SMILES for tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate is CCCCCCCC(=O)CCCCCC/C=C/C[C@@H](CCOC)C(=O)OC(C)(C)C.CCCCOc1ccc(C[C@H](NC=O)C(=O)OC)cc1.

What is the InChIKey of tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate?

The InChIKey is QADKCQHXBDPPOY-QLMFUXDUSA-N. The full InChI is InChI=1S/C26H48O4.C15H21NO4/c1-6-7-8-12-16-19-24(27)20-17-14-11-9-10-13-15-18-23(21-22-29-5)25(28)30-26(2,3)4;1-3-4-9-20-13-7-5-12(6-8-13)10-14(16-11-17)15(18)19-2/h13,15,23H,6-12,14,16-22H2,1-5H3;5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17)/b15-13+;/t23-;14-/m00/s1.

What are the key properties of tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate?

tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate has a molecular weight of 704.00 g/mol, XLogP of 8.89, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate is sourced from PubChem (CID 144573626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).