2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

C40H76O5 — CID 159204487

About 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 159204487) has the molecular formula C40H76O5 and a molecular weight of 637.04 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 159204487
• Molecular Formula: C40H76O5
• Molecular Weight: 637.04 g/mol
• Exact Mass: 636.57
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21
• InChI: InChI=1S/C20H32O3.C16H28O2.4CH4/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;;;;/h11-18H,5-10H2,1-4H3;11-13H,6-10H2,1-5H3;4*1H4
• InChIKey: KPRYFQPYMJLDDL-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.04
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate (CID 159204487) is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.CCC(C)(C)C(=O)OC(C)OC1CC2CC1C1C3CCC(C3)C21.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is KPRYFQPYMJLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.C16H28O2.4CH4/c1-5-20(3,4)19(21)23-11(2)22-16-10-14-9-15(16)18-13-7-6-12(8-13)17(14)18;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11;;;;/h11-18H,5-10H2,1-4H3;11-13H,6-10H2,1-5H3;4*1H4.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate?

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 637.04 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;methane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).