[4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate

C30H54N2O5 — CID 144771179

About [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate

[4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate (PubChem CID 144771179) has the molecular formula C30H54N2O5 and a molecular weight of 522.77 g/mol. Its IUPAC name is [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate
• PubChem CID: 144771179
• Molecular Formula: C30H54N2O5
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.40
• IUPAC Name: [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)(C)CC(C)(CC)CNC(=O)NCC(C)(CC)CC(C)(CC)COC(=O)C(=C)C
• InChI: InChI=1S/C30H54N2O5/c1-13-28(10,16-27(8,9)20-36-24(33)22(4)5)18-31-26(35)32-19-29(11,14-2)17-30(12,15-3)21-37-25(34)23(6)7/h4,6,13-21H2,1-3,5,7-12H3,(H2,31,32,35)
• InChIKey: GRSINNCWRGTNER-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate (CID 144771179) is [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)CC(C)(CC)CNC(=O)NCC(C)(CC)CC(C)(CC)COC(=O)C(=C)C.

What is the InChIKey of [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate?

The InChIKey is GRSINNCWRGTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O5/c1-13-28(10,16-27(8,9)20-36-24(33)22(4)5)18-31-26(35)32-19-29(11,14-2)17-30(12,15-3)21-37-25(34)23(6)7/h4,6,13-21H2,1-3,5,7-12H3,(H2,31,32,35).

What are the key properties of [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate?

[4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate has a molecular weight of 522.77 g/mol, XLogP of 6.58, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144771179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).