methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C37H66O9 — CID 158518639

About methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 158518639) has the molecular formula C37H66O9 and a molecular weight of 654.93 g/mol. Its IUPAC name is methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 158518639
• Molecular Formula: C37H66O9
• Molecular Weight: 654.93 g/mol
• Exact Mass: 654.47
• IUPAC Name: methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: C.C.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(CC)OC(=O)C12CC3CC(CC(OCCOC(=O)C(C)(C)CC)(C3)C1)C2
• InChI: InChI=1S/C25H42O5.C10H16O4.2CH4/c1-7-22(4,5)20(26)28-10-11-29-25-15-18-12-19(16-25)14-24(13-18,17-25)21(27)30-23(6,8-2)9-3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;/h18-19H,7-17H2,1-6H3;7H,4-6H2,1-3H3;2*1H4
• InChIKey: HLYCPAVMVDCLMU-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.93
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 158518639) is methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(CC)OC(=O)C12CC3CC(CC(OCCOC(=O)C(C)(C)CC)(C3)C1)C2.

What is the InChIKey of methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is HLYCPAVMVDCLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5.C10H16O4.2CH4/c1-7-22(4,5)20(26)28-10-11-29-25-15-18-12-19(16-25)14-24(13-18,17-25)21(27)30-23(6,8-2)9-3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;/h18-19H,7-17H2,1-6H3;7H,4-6H2,1-3H3;2*1H4.

What are the key properties of methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 654.93 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158518639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).