1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate

C105H186O26 — CID 157068606

About 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate

1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (PubChem CID 157068606) has the molecular formula C105H186O26 and a molecular weight of 1864.62 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
• PubChem CID: 157068606
• Molecular Formula: C105H186O26
• Molecular Weight: 1864.62 g/mol
• Exact Mass: 1863.32
• IUPAC Name: 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC(C)OC1CCCCC1.CCC(C)C(=O)OC1CCCCO1.CCC(C)C(=O)OC1CCCO1.CCC(C)C(=O)OCOC12CC3CC(CC(C3)C1)C2.CCOC(C)OC(=O)C1CC2CCC1C2.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)CC
• InChI: InChI=1S/C17H28O3.C16H26O3.2C13H24O3.C12H20O3.C10H18O3.C9H16O3.C8H16O3.C7H14O2/c1-4-11(2)16(18)19-12(3)20-17-8-13-5-14(9-17)7-15(6-13)10-17;1-3-11(2)15(17)18-10-19-16-7-12-4-13(8-16)6-14(5-12)9-16;1-4-10(2)13(14)16-11(3)15-12-8-6-5-7-9-12;1-4-11(3)12(14)16-13(15-5-2)9-7-6-8-10-13;1-3-14-8(2)15-12(13)11-7-9-4-5-10(11)6-9;1-3-8(2)10(11)13-9-6-4-5-7-12-9;1-3-7(2)9(10)12-8-5-4-6-11-8;1-4-7(3)8(9)11-6-10-5-2;1-5-7(2,3)6(8)9-4/h11-15H,4-10H2,1-3H3;11-14H,3-10H2,1-2H3;10-12H,4-9H2,1-3H3;11H,4-10H2,1-3H3;8-11H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,4-6H2,1-3H3;5H2,1-4H3
• InChIKey: ACDYHFSOVADKFX-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 310.54 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.62
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?

The IUPAC name of 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (CID 157068606) is 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.

What is the SMILES notation for 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?

The canonical SMILES for 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)C(=O)OC(C)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC(C)OC1CCCCC1.CCC(C)C(=O)OC1CCCCO1.CCC(C)C(=O)OC1CCCO1.CCC(C)C(=O)OCOC12CC3CC(CC(C3)C1)C2.CCOC(C)OC(=O)C1CC2CCC1C2.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)CC.

What is the InChIKey of 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?

The InChIKey is ACDYHFSOVADKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C16H26O3.2C13H24O3.C12H20O3.C10H18O3.C9H16O3.C8H16O3.C7H14O2/c1-4-11(2)16(18)19-12(3)20-17-8-13-5-14(9-17)7-15(6-13)10-17;1-3-11(2)15(17)18-10-19-16-7-12-4-13(8-16)6-14(5-12)9-16;1-4-10(2)13(14)16-11(3)15-12-8-6-5-7-9-12;1-4-11(3)12(14)16-13(15-5-2)9-7-6-8-10-13;1-3-14-8(2)15-12(13)11-7-9-4-5-10(11)6-9;1-3-8(2)10(11)13-9-6-4-5-7-12-9;1-3-7(2)9(10)12-8-5-4-6-11-8;1-4-7(3)8(9)11-6-10-5-2;1-5-7(2,3)6(8)9-4/h11-15H,4-10H2,1-3H3;11-14H,3-10H2,1-2H3;10-12H,4-9H2,1-3H3;11H,4-10H2,1-3H3;8-11H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,4-6H2,1-3H3;5H2,1-4H3.

What are the key properties of 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?

1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate has a molecular weight of 1864.62 g/mol, XLogP of 23.30, 37 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyloxy)ethyl 2-methylbutanoate;1-adamantyloxymethyl 2-methylbutanoate;1-cyclohexyloxyethyl 2-methylbutanoate;(1-ethoxycyclohexyl) 2-methylbutanoate;1-ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is sourced from PubChem (CID 157068606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).