2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)

C62H107N3O24 — CID 158015209

About 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)

2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate) (PubChem CID 158015209) has the molecular formula C62H107N3O24 and a molecular weight of 1278.53 g/mol. Its IUPAC name is 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate).

Molecular Properties

• Compound Name: 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
• PubChem CID: 158015209
• Molecular Formula: C62H107N3O24
• Molecular Weight: 1278.53 g/mol
• Exact Mass: 1277.72
• IUPAC Name: 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
• SMILES: C=C(C)C(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCOC.CCOCCOC(=O)C(C)CC
• InChI: InChI=1S/2C13H21NO6.C11H18O4.C9H18O3.C8H13NO2.C8H16O3/c2*1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-5-9(4)11(13)15-7-6-14-10(12)8(2)3;1-4-8(3)9(10)12-7-6-11-5-2;1-3-7(2)8(10)11-6-4-5-9;1-4-7(2)8(9)11-6-5-10-3/h2*5,10H,2,4,6-9H2,1,3H3,(H,14,17);9H,2,5-7H2,1,3-4H3;8H,4-7H2,1-3H3;7H,3-4,6H2,1-2H3;7H,4-6H2,1-3H3
• InChIKey: FFJLLTGLTVMGJH-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 355.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.53
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)?

The IUPAC name of 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate) (CID 158015209) is 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate).

What is the SMILES notation for 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)?

The canonical SMILES for 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate) is C=C(C)C(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCOC.CCOCCOC(=O)C(C)CC.

What is the InChIKey of 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)?

The InChIKey is FFJLLTGLTVMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21NO6.C11H18O4.C9H18O3.C8H13NO2.C8H16O3/c2*1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-5-9(4)11(13)15-7-6-14-10(12)8(2)3;1-4-8(3)9(10)12-7-6-11-5-2;1-3-7(2)8(10)11-6-4-5-9;1-4-7(2)8(9)11-6-5-10-3/h2*5,10H,2,4,6-9H2,1,3H3,(H,14,17);9H,2,5-7H2,1,3-4H3;8H,4-7H2,1-3H3;7H,3-4,6H2,1-2H3;7H,4-6H2,1-3H3.

What are the key properties of 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)?

2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate) has a molecular weight of 1278.53 g/mol, XLogP of 8.08, 39 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate) is sourced from PubChem (CID 158015209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).