7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid

C35H64N2O6 — CID 67795999

About 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid

7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid (PubChem CID 67795999) has the molecular formula C35H64N2O6 and a molecular weight of 608.91 g/mol. Its IUPAC name is 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid
• PubChem CID: 67795999
• Molecular Formula: C35H64N2O6
• Molecular Weight: 608.91 g/mol
• Exact Mass: 608.48
• IUPAC Name: 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
• InChI: InChI=1S/C35H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30(38)36-26-23-20-21-24-29(33(40)41)27-37-32(39)31-34(2,3)28-42-35(4,5)43-31/h13-14,29,31H,6-12,15-28H2,1-5H3,(H,36,38)(H,37,39)(H,40,41)
• InChIKey: SFZWRNSFIBIJDC-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	7.70
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 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid?

The IUPAC name of 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid (CID 67795999) is 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid.

What is the SMILES notation for 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid?

The canonical SMILES for 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NCCCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O.

What is the InChIKey of 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid?

The InChIKey is SFZWRNSFIBIJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-30(38)36-26-23-20-21-24-29(33(40)41)27-37-32(39)31-34(2,3)28-42-35(4,5)43-31/h13-14,29,31H,6-12,15-28H2,1-5H3,(H,36,38)(H,37,39)(H,40,41).

What are the key properties of 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid?

7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid has a molecular weight of 608.91 g/mol, XLogP of 7.70, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid is sourced from PubChem (CID 67795999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).