1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate

C152H270O37 — CID 159211221

IUPAC1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
SMILESCC(OC(=O)C1CC2CCC1C2)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)OC(C)OC(C)(C)C.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)C(C)CC.CCOC(C)OC(=O)C1CC2CCC1C2.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)CC
InChIInChI=1S/C20H30O3.C17H28O3.C16H26O3.2C13H24O3.C12H20O3.C11H22O3.C10H18O3.C9H16O3.C9H18O3.C8H16O3.2C7H14O2/c1-12(22-19(21)18-8-13-2-3-17(18)7-13)23-20-9-14-4-15(10-20)6-16(5-14)11-20;1-4-11(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;1-7-8(2)10(12)13-9(3)14-11(4,5)6;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;1-5-7(3)9(10)12-8(4)11-6-2;1-4-7(3)8(9)11-6-10-5-2;2*1-5-7(2,3)6(8)9-4/h12-18H,2-11H2,1H3;11-15H,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,7H2,1-6H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;2*5H2,1-4H3
InChIKeyKQNAHFLBOBETCG-UHFFFAOYSA-N
MW2689.79 g/mol
LogP33.89
Rot. Bonds52

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

1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (PubChem CID 159211221) has the molecular formula C152H270O37 and a molecular weight of 2689.79 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
PubChem CID159211221
Molecular FormulaC152H270O37
Molecular Weight2689.79 g/mol
Exact Mass2687.92
IUPAC Name1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate
SMILESCC(OC(=O)C1CC2CCC1C2)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)OC(C)OC(C)(C)C.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)C(C)CC.CCOC(C)OC(=O)C1CC2CCC1C2.CCOC1(OC(=O)C(C)CC)CCCCC1.CCOCOC(=O)C(C)CC
InChIInChI=1S/C20H30O3.C17H28O3.C16H26O3.2C13H24O3.C12H20O3.C11H22O3.C10H18O3.C9H16O3.C9H18O3.C8H16O3.2C7H14O2/c1-12(22-19(21)18-8-13-2-3-17(18)7-13)23-20-9-14-4-15(10-20)6-16(5-14)11-20;1-4-11(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;1-7-8(2)10(12)13-9(3)14-11(4,5)6;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;1-5-7(3)9(10)12-8(4)11-6-2;1-4-7(3)8(9)11-6-10-5-2;2*1-5-7(2,3)6(8)9-4/h12-18H,2-11H2,1H3;11-15H,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,7H2,1-6H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;2*5H2,1-4H3
InChIKeyKQNAHFLBOBETCG-UHFFFAOYSA-N
XLogP33.89
TPSA443.43 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds52
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.79
LogP ≤ 533.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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'}

Analyze 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The IUPAC name of 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate (CID 159211221) is 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate.
What is the SMILES notation for 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The canonical SMILES for 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is CC(OC(=O)C1CC2CCC1C2)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)OC(C)OC(C)(C)C.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)C(C)CC.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 bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
The InChIKey is KQNAHFLBOBETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C17H28O3.C16H26O3.2C13H24O3.C12H20O3.C11H22O3.C10H18O3.C9H16O3.C9H18O3.C8H16O3.2C7H14O2/c1-12(22-19(21)18-8-13-2-3-17(18)7-13)23-20-9-14-4-15(10-20)6-16(5-14)11-20;1-4-11(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;1-7-8(2)10(12)13-9(3)14-11(4,5)6;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;1-5-7(3)9(10)12-8(4)11-6-2;1-4-7(3)8(9)11-6-10-5-2;2*1-5-7(2,3)6(8)9-4/h12-18H,2-11H2,1H3;11-15H,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,7H2,1-6H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3;2*5H2,1-4H3.
What are the key properties of 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate?
1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate has a molecular weight of 2689.79 g/mol, XLogP of 33.89, 52 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate;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;1-ethoxyethyl 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;bis(methyl 2,2-dimethylbutanoate);1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylbutanoate;oxan-2-yl 2-methylbutanoate;oxolan-2-yl 2-methylbutanoate is sourced from PubChem (CID 159211221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).