2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate

C59H97N3O20 — CID 159306166

About 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate

2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate (PubChem CID 159306166) has the molecular formula C59H97N3O20 and a molecular weight of 1168.43 g/mol. Its IUPAC name is 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
• PubChem CID: 159306166
• Molecular Formula: C59H97N3O20
• Molecular Weight: 1168.43 g/mol
• Exact Mass: 1167.67
• IUPAC Name: 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.CCC(C)(C)C(=O)OCCC#N.CCC(C)(CO)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N
• InChI: InChI=1S/C12H20O5.C11H18O4.C10H16O4.C9H15NO3.C9H15NO2.C8H13NO2/c1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-4-8(3)10(12)14-7-6-13-9(11)5-2;1-3-9(2,7-11)8(12)13-6-4-5-10;1-4-9(2,3)8(11)12-7-5-6-10;1-3-7(2)8(10)11-6-4-5-9/h9-10,13H,2,5-7H2,1,3-4H3;5H,1,6-8H2,2-4H3;5,8H,2,4,6-7H2,1,3H3;11H,3-4,6-7H2,1-2H3;4-5,7H2,1-3H3;7H,3-4,6H2,1-2H3
• InChIKey: LBYFRYZROGTVRA-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 348.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.43
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?

The IUPAC name of 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate (CID 159306166) is 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate.

What is the SMILES notation for 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?

The canonical SMILES for 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.CCC(C)(C)C(=O)OCCC#N.CCC(C)(CO)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.

What is the InChIKey of 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?

The InChIKey is LBYFRYZROGTVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C11H18O4.C10H16O4.C9H15NO3.C9H15NO2.C8H13NO2/c1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-4-8(3)10(12)14-7-6-13-9(11)5-2;1-3-9(2,7-11)8(12)13-6-4-5-10;1-4-9(2,3)8(11)12-7-5-6-10;1-3-7(2)8(10)11-6-4-5-9/h9-10,13H,2,5-7H2,1,3-4H3;5H,1,6-8H2,2-4H3;5,8H,2,4,6-7H2,1,3H3;11H,3-4,6-7H2,1-2H3;4-5,7H2,1-3H3;7H,3-4,6H2,1-2H3.

What are the key properties of 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?

2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate has a molecular weight of 1168.43 g/mol, XLogP of 8.28, 32 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate is sourced from PubChem (CID 159306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).