(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

C43H70O9 — CID 160784293

About (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (PubChem CID 160784293) has the molecular formula C43H70O9 and a molecular weight of 731.02 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
• PubChem CID: 160784293
• Molecular Formula: C43H70O9
• Molecular Weight: 731.02 g/mol
• Exact Mass: 730.50
• IUPAC Name: (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C15H24O3.C14H20O4.C14H26O2/c1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-7(2)13(15)18-11-5-8-4-9(11)10-6-17-14(16)12(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h10-12,17H,3-9H2,1-2H3;7-12H,3-6H2,1-2H3;5-11H2,1-4H3
• InChIKey: SAZQKFIUVDWWJB-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.02
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The IUPAC name of (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (CID 160784293) is (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

What is the SMILES notation for (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The canonical SMILES for (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

The InChIKey is SAZQKFIUVDWWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3.C14H20O4.C14H26O2/c1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-7(2)13(15)18-11-5-8-4-9(11)10-6-17-14(16)12(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h10-12,17H,3-9H2,1-2H3;7-12H,3-6H2,1-2H3;5-11H2,1-4H3.

What are the key properties of (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?

(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate has a molecular weight of 731.02 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is sourced from PubChem (CID 160784293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).