(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

C41H69NO9 — CID 157460574

About (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 157460574) has the molecular formula C41H69NO9 and a molecular weight of 720.00 g/mol. Its IUPAC name is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
• PubChem CID: 157460574
• Molecular Formula: C41H69NO9
• Molecular Weight: 720.00 g/mol
• Exact Mass: 719.50
• IUPAC Name: (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC1(OC(=O)C(C)(C)CC)CC(C)CC(C)(C)C1
• InChI: InChI=1S/C17H32O2.C14H21NO2.C10H16O5/c1-8-16(6,7)14(18)19-17(9-2)11-13(3)10-15(4,5)12-17;1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7/h13H,8-12H2,1-7H3;9-12H,4-7H2,1-3H3;7H,4-6H2,1-3H3
• InChIKey: BTWKQGOLOHWBQW-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 138.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.00
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (CID 157460574) is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

What is the SMILES notation for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The canonical SMILES for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC1(OC(=O)C(C)(C)CC)CC(C)CC(C)(C)C1.

What is the InChIKey of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The InChIKey is BTWKQGOLOHWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2.C14H21NO2.C10H16O5/c1-8-16(6,7)14(18)19-17(9-2)11-13(3)10-15(4,5)12-17;1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7/h13H,8-12H2,1-7H3;9-12H,4-7H2,1-3H3;7H,4-6H2,1-3H3.

What are the key properties of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 720.00 g/mol, XLogP of 9.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157460574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).