2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate

C55H72Cl2N2O39 — CID 159301254

About 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate

2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 159301254) has the molecular formula C55H72Cl2N2O39 and a molecular weight of 1456.06 g/mol. Its IUPAC name is 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate
• PubChem CID: 159301254
• Molecular Formula: C55H72Cl2N2O39
• Molecular Weight: 1456.06 g/mol
• Exact Mass: 1454.31
• IUPAC Name: 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate
• SMILES: CC(C)OCCOC(=O)C1COC(=O)O1.CCOCCOC(=O)C1COC(=O)O1.COCCCOC(=O)C1COC(=O)O1.COCCOC(=O)C1COC(=O)O1.N#CCCCOC(=O)C1COC(=O)O1.N#CCCOC(=O)C1COC(=O)O1.O=C1OCC(C(=O)OCCC=C(Cl)Cl)O1
• InChI: InChI=1S/C9H14O6.C8H8Cl2O5.C8H9NO5.2C8H12O6.C7H7NO5.C7H10O6/c1-6(2)12-3-4-13-8(10)7-5-14-9(11)15-7;9-6(10)2-1-3-13-7(11)5-4-14-8(12)15-5;9-3-1-2-4-12-7(10)6-5-13-8(11)14-6;1-11-3-2-4-12-7(9)6-5-13-8(10)14-6;1-2-11-3-4-12-7(9)6-5-13-8(10)14-6;8-2-1-3-11-6(9)5-4-12-7(10)13-5;1-10-2-3-11-6(8)5-4-12-7(9)13-5/h6-7H,3-5H2,1-2H3;2,5H,1,3-4H2;6H,1-2,4-5H2;2*6H,2-5H2,1H3;5H,1,3-4H2;5H,2-4H2,1H3
• InChIKey: LBJCHDRZNCUDGE-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 517.31 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1456.06
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate?

The IUPAC name of 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate (CID 159301254) is 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate.

What is the SMILES notation for 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate?

The canonical SMILES for 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate is CC(C)OCCOC(=O)C1COC(=O)O1.CCOCCOC(=O)C1COC(=O)O1.COCCCOC(=O)C1COC(=O)O1.COCCOC(=O)C1COC(=O)O1.N#CCCCOC(=O)C1COC(=O)O1.N#CCCOC(=O)C1COC(=O)O1.O=C1OCC(C(=O)OCCC=C(Cl)Cl)O1.

What is the InChIKey of 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate?

The InChIKey is LBJCHDRZNCUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6.C8H8Cl2O5.C8H9NO5.2C8H12O6.C7H7NO5.C7H10O6/c1-6(2)12-3-4-13-8(10)7-5-14-9(11)15-7;9-6(10)2-1-3-13-7(11)5-4-14-8(12)15-5;9-3-1-2-4-12-7(10)6-5-13-8(11)14-6;1-11-3-2-4-12-7(9)6-5-13-8(10)14-6;1-2-11-3-4-12-7(9)6-5-13-8(10)14-6;8-2-1-3-11-6(9)5-4-12-7(10)13-5;1-10-2-3-11-6(8)5-4-12-7(9)13-5/h6-7H,3-5H2,1-2H3;2,5H,1,3-4H2;6H,1-2,4-5H2;2*6H,2-5H2,1H3;5H,1,3-4H2;5H,2-4H2,1H3.

What are the key properties of 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate?

2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 1456.06 g/mol, XLogP of 2.53, 30 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 159301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).