(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C89H162O12 — CID 161202784

About (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 161202784) has the molecular formula C89H162O12 and a molecular weight of 1424.26 g/mol. Its IUPAC name is (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• PubChem CID: 161202784
• Molecular Formula: C89H162O12
• Molecular Weight: 1424.26 g/mol
• Exact Mass: 1423.21
• IUPAC Name: (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(CC)CCCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCC1
• InChI: InChI=1S/C17H30O2.C16H28O2.C15H28O2.2C14H26O2.C13H24O2/c1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-7-11(2)13(17)18-16(6)10-12-8-9-15(16,5)14(12,3)4;1-5-14(3,4)13(16)17-15(6-2)11-9-7-8-10-12-15;1-5-13(2,3)12(15)16-14(4)10-8-6-7-9-11-14;1-4-12(3)13(15)16-14(5-2)10-8-6-7-9-11-14;1-4-11(2)12(14)15-13(3)9-7-5-6-8-10-13/h12H,8-11H2,1-7H3;11-12H,7-10H2,1-6H3;5-12H2,1-4H3;5-11H2,1-4H3;12H,4-11H2,1-3H3;11H,4-10H2,1-3H3
• InChIKey: UVEXEPALHJCCSU-UHFFFAOYSA-N
• XLogP: 25.07
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.26
LogP ≤ 5	25.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The IUPAC name of (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 161202784) is (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

What is the SMILES notation for (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The canonical SMILES for (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(CC)CCCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCC1.

What is the InChIKey of (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The InChIKey is UVEXEPALHJCCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C16H28O2.C15H28O2.2C14H26O2.C13H24O2/c1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-7-11(2)13(17)18-16(6)10-12-8-9-15(16,5)14(12,3)4;1-5-14(3,4)13(16)17-15(6-2)11-9-7-8-10-12-15;1-5-13(2,3)12(15)16-14(4)10-8-6-7-9-11-14;1-4-12(3)13(15)16-14(5-2)10-8-6-7-9-11-14;1-4-11(2)12(14)15-13(3)9-7-5-6-8-10-13/h12H,8-11H2,1-7H3;11-12H,7-10H2,1-6H3;5-12H2,1-4H3;5-11H2,1-4H3;12H,4-11H2,1-3H3;11H,4-10H2,1-3H3.

What are the key properties of (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 1424.26 g/mol, XLogP of 25.07, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 161202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).