1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate

C94H170O21 — CID 161408887

About 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate (PubChem CID 161408887) has the molecular formula C94H170O21 and a molecular weight of 1636.37 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate
• PubChem CID: 161408887
• Molecular Formula: C94H170O21
• Molecular Weight: 1636.37 g/mol
• Exact Mass: 1635.22
• IUPAC Name: 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(OC)C1CCCCC1.CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.CCOC(OC(=O)C(C)(C)CC)C1CCCCC1.CCOCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C18H30O3.C17H28O3.C15H28O3.C14H26O3.C13H24O3.C9H18O3.C8H16O3/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;1-5-15(3,4)14(16)18-13(17-6-2)12-10-8-7-9-11-12;1-5-14(2,3)13(15)17-12(16-4)11-9-7-6-8-10-11;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;1-5-9(3,4)8(10)12-7-11-6-2;1-5-8(2,3)7(9)11-6-10-4/h13-15H,4-12H2,1-3H3;11-15H,4-10H2,1-3H3;12-13H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;11H,4-10H2,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3
• InChIKey: VVFCMNTVOSADJA-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 248.71 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.37
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate?

The IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate (CID 161408887) is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OC)C1CCCCC1.CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.CCOC(OC(=O)C(C)(C)CC)C1CCCCC1.CCOCOC(=O)C(C)(C)CC.

What is the InChIKey of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate?

The InChIKey is VVFCMNTVOSADJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C17H28O3.C15H28O3.C14H26O3.C13H24O3.C9H18O3.C8H16O3/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;1-5-15(3,4)14(16)18-13(17-6-2)12-10-8-7-9-11-12;1-5-14(2,3)13(15)17-12(16-4)11-9-7-6-8-10-11;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;1-5-9(3,4)8(10)12-7-11-6-2;1-5-8(2,3)7(9)11-6-10-4/h13-15H,4-12H2,1-3H3;11-15H,4-10H2,1-3H3;12-13H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3;11H,4-10H2,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3.

What are the key properties of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate?

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate has a molecular weight of 1636.37 g/mol, XLogP of 22.15, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161408887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).