8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid

C35H57NO4 — CID 168994946

About 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid

8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid (PubChem CID 168994946) has the molecular formula C35H57NO4 and a molecular weight of 555.84 g/mol. Its IUPAC name is 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
• PubChem CID: 168994946
• Molecular Formula: C35H57NO4
• Molecular Weight: 555.84 g/mol
• Exact Mass: 555.43
• IUPAC Name: 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN1C2CCCC1CC2
• InChI: InChI=1S/C27H42O4.C8H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24;1-9-7-3-2-4-8(9)6-5-7/h7-8,16-18,20-21,25H,2-6,9-15,19,22-23H2,1H3,(H,29,30);7-8H,2-6H2,1H3/b8-7+
• InChIKey: OARPZMKPIVQXBA-USRGLUTNSA-N
• XLogP: 9.07
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.84
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid?

The IUPAC name of 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid (CID 168994946) is 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid.

What is the SMILES notation for 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid?

The canonical SMILES for 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid is CCCCCC/C=C/CCCCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN1C2CCCC1CC2.

What is the InChIKey of 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid?

The InChIKey is OARPZMKPIVQXBA-USRGLUTNSA-N. The full InChI is InChI=1S/C27H42O4.C8H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24;1-9-7-3-2-4-8(9)6-5-7/h7-8,16-18,20-21,25H,2-6,9-15,19,22-23H2,1H3,(H,29,30);7-8H,2-6H2,1H3/b8-7+;.

What are the key properties of 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid?

8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid has a molecular weight of 555.84 g/mol, XLogP of 9.07, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid is sourced from PubChem (CID 168994946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).