[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C35H62N2O6 — CID 54545502

About [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 54545502) has the molecular formula C35H62N2O6 and a molecular weight of 606.89 g/mol. Its IUPAC name is [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 54545502
• Molecular Formula: C35H62N2O6
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.46
• IUPAC Name: [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)NC1(OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1
• InChI: InChI=1S/C35H62N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(38)37-35(25-21-22-26-35)42-30(39)24-27-36-32(40)31-33(2,3)28-41-34(4,5)43-31/h13-14,31H,6-12,15-28H2,1-5H3,(H,36,40)(H,37,38)
• InChIKey: ZGGOMKIZVYJWAP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 54545502) is [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCC=CCCCCCCCC(=O)NC1(OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1.

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

The InChIKey is ZGGOMKIZVYJWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(38)37-35(25-21-22-26-35)42-30(39)24-27-36-32(40)31-33(2,3)28-41-34(4,5)43-31/h13-14,31H,6-12,15-28H2,1-5H3,(H,36,40)(H,37,38).

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

[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 606.89 g/mol, XLogP of 7.64, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 54545502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).