(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C67H96O15 — CID 91587249

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 91587249) has the molecular formula C67H96O15 and a molecular weight of 1141.49 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 91587249
• Molecular Formula: C67H96O15
• Molecular Weight: 1141.49 g/mol
• Exact Mass: 1140.67
• IUPAC Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)Oc1cccc2c(O)cccc12
• InChI: InChI=1S/C20H32O2.C18H20O5.C16H26O3.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-18(2,3)17(21)22-11-16(20)23-15-10-6-7-12-13(15)8-5-9-14(12)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;5-10,19H,4,11H2,1-3H3;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3
• InChIKey: SXRBZMYTQOKQSO-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.49
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 91587249) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)Oc1cccc2c(O)cccc12.

What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is SXRBZMYTQOKQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C18H20O5.C16H26O3.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-18(2,3)17(21)22-11-16(20)23-15-10-6-7-12-13(15)8-5-9-14(12)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;5-10,19H,4,11H2,1-3H3;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3.

What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1141.49 g/mol, XLogP of 12.34, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(5-hydroxynaphthalen-1-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91587249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).