2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C41H72N2O6 — CID 67795944

About 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67795944) has the molecular formula C41H72N2O6 and a molecular weight of 689.03 g/mol. Its IUPAC name is 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 67795944
• Molecular Formula: C41H72N2O6
• Molecular Weight: 689.03 g/mol
• Exact Mass: 688.54
• IUPAC Name: 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCC=CCCCCCCCCC1(C(=O)NC2CCCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCC1
• InChI: InChI=1S/C41H72N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-41(28-24-29-41)38(47)43-34-26-22-21-25-32(34)33(37(45)46)30-42-36(44)35-39(2,3)31-48-40(4,5)49-35/h13-14,32-35H,6-12,15-31H2,1-5H3,(H,42,44)(H,43,47)(H,45,46)
• InChIKey: FIZCZCMBDBNCLM-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.03
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
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 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67795944) is 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCC=CCCCCCCCCC1(C(=O)NC2CCCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCC1.

What is the InChIKey of 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is FIZCZCMBDBNCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-41(28-24-29-41)38(47)43-34-26-22-21-25-32(34)33(37(45)46)30-42-36(44)35-39(2,3)31-48-40(4,5)49-35/h13-14,32-35H,6-12,15-31H2,1-5H3,(H,42,44)(H,43,47)(H,45,46).

What are the key properties of 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 689.03 g/mol, XLogP of 9.25, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-octadec-9-enylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67795944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).