2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide

C45H87N3O13 — CID 158340573

About 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide

2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide (PubChem CID 158340573) has the molecular formula C45H87N3O13 and a molecular weight of 878.20 g/mol. Its IUPAC name is 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide.

Molecular Properties

• Compound Name: 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
• PubChem CID: 158340573
• Molecular Formula: C45H87N3O13
• Molecular Weight: 878.20 g/mol
• Exact Mass: 877.62
• IUPAC Name: 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(N)=O.CCC(C)C(=O)NCNC(=O)C(C)CC
• InChI: InChI=1S/C13H22O5.C11H22N2O2.C9H18O3.C6H13NO.C6H12O2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-5-8(3)10(14)12-7-13-11(15)9(4)6-2;1-5-9(2,3)8(10)12-7-6-11-4;2*1-4-6(2,3)5(7)8/h10,14H,2,6-8H2,1,3-5H3;8-9H,5-7H2,1-4H3,(H,12,14)(H,13,15);5-7H2,1-4H3;4H2,1-3H3,(H2,7,8);4H2,1-3H3,(H,7,8)
• InChIKey: GRCOCIAQLQNMHZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 246.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.20
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide?

The IUPAC name of 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide (CID 158340573) is 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide.

What is the SMILES notation for 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide?

The canonical SMILES for 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(N)=O.CCC(C)C(=O)NCNC(=O)C(C)CC.

What is the InChIKey of 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide?

The InChIKey is GRCOCIAQLQNMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C11H22N2O2.C9H18O3.C6H13NO.C6H12O2/c1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-5-8(3)10(14)12-7-13-11(15)9(4)6-2;1-5-9(2,3)8(10)12-7-6-11-4;2*1-4-6(2,3)5(7)8/h10,14H,2,6-8H2,1,3-5H3;8-9H,5-7H2,1-4H3,(H,12,14)(H,13,15);5-7H2,1-4H3;4H2,1-3H3,(H2,7,8);4H2,1-3H3,(H,7,8).

What are the key properties of 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide?

2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide has a molecular weight of 878.20 g/mol, XLogP of 6.74, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide is sourced from PubChem (CID 158340573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).