(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate

C37H58O4 — CID 90731930

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate (PubChem CID 90731930) has the molecular formula C37H58O4 and a molecular weight of 566.87 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
• PubChem CID: 90731930
• Molecular Formula: C37H58O4
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.43
• IUPAC Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21
• InChI: InChI=1S/C19H30O2.C18H28O2/c1-4-11(3)18(20)21-19(5-2)10-14-9-15(19)17-13-7-6-12(8-13)16(14)17;1-4-10(2)17(19)20-18(3)9-13-8-14(18)16-12-6-5-11(7-12)15(13)16/h11-17H,4-10H2,1-3H3;10-16H,4-9H2,1-3H3
• InChIKey: XXUBOPYAIHTQTR-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate?

The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate (CID 90731930) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate.

What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate?

The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)CC2CC1C1C3CCC(C3)C21.CCC(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.

What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate?

The InChIKey is XXUBOPYAIHTQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C18H28O2/c1-4-11(3)18(20)21-19(5-2)10-14-9-15(19)17-13-7-6-12(8-13)16(14)17;1-4-10(2)17(19)20-18(3)9-13-8-14(18)16-12-6-5-11(7-12)15(13)16/h11-17H,4-10H2,1-3H3;10-16H,4-9H2,1-3H3.

What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate?

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate has a molecular weight of 566.87 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate is sourced from PubChem (CID 90731930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).