[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate

C118H222O29 — CID 160577369

About [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate (PubChem CID 160577369) has the molecular formula C118H222O29 and a molecular weight of 2105.04 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate
• PubChem CID: 160577369
• Molecular Formula: C118H222O29
• Molecular Weight: 2105.04 g/mol
• Exact Mass: 2103.59
• IUPAC Name: [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1.CCC(C)C(=O)OC(OC)C(C)C.CCC(C)C(=O)OC(OC)C(CC)CC.CCC(C)C(=O)OC(OC)C1CCCC1.CCC(C)C(=O)OC(OC)C1CCCCC1.CCC(C)C(=O)OCOC.CCC(C)C(=O)OCOC1CCCCC1.CCOC(OC(=O)C(C)CC)C(C)C.CCOC(OC(=O)C(C)CC)C1CCCCC1.CCOCOC(=O)C(C)CC
• InChI: InChI=1S/C19H32O2.C14H26O3.C13H24O3.2C12H22O3.C12H24O3.C11H22O3.C10H20O3.C8H16O3.C7H14O3/c1-4-18(2,3)17(20)21-19(10-6-5-7-11-19)16-13-14-8-9-15(16)12-14;1-4-11(3)13(15)17-14(16-5-2)12-9-7-6-8-10-12;1-4-10(2)12(14)16-13(15-3)11-8-6-5-7-9-11;1-4-9(2)11(13)15-12(14-3)10-7-5-6-8-10;1-3-10(2)12(13)15-9-14-11-7-5-4-6-8-11;1-6-9(4)11(13)15-12(14-5)10(7-2)8-3;1-6-9(5)10(12)14-11(8(3)4)13-7-2;1-6-8(4)9(11)13-10(12-5)7(2)3;1-4-7(3)8(9)11-6-10-5-2;1-4-6(2)7(8)10-5-9-3/h14-16H,4-13H2,1-3H3;11-12,14H,4-10H2,1-3H3;10-11,13H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;10-11H,3-9H2,1-2H3;9-10,12H,6-8H2,1-5H3;8-9,11H,6-7H2,1-5H3;7-8,10H,6H2,1-5H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
• InChIKey: RBICTTWVOWTEOQ-UHFFFAOYSA-N
• XLogP: 27.91
• TPSA: 346.07 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.04
LogP ≤ 5	27.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate?

The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate (CID 160577369) is [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate.

What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate?

The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1.CCC(C)C(=O)OC(OC)C(C)C.CCC(C)C(=O)OC(OC)C(CC)CC.CCC(C)C(=O)OC(OC)C1CCCC1.CCC(C)C(=O)OC(OC)C1CCCCC1.CCC(C)C(=O)OCOC.CCC(C)C(=O)OCOC1CCCCC1.CCOC(OC(=O)C(C)CC)C(C)C.CCOC(OC(=O)C(C)CC)C1CCCCC1.CCOCOC(=O)C(C)CC.

What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate?

The InChIKey is RBICTTWVOWTEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C14H26O3.C13H24O3.2C12H22O3.C12H24O3.C11H22O3.C10H20O3.C8H16O3.C7H14O3/c1-4-18(2,3)17(20)21-19(10-6-5-7-11-19)16-13-14-8-9-15(16)12-14;1-4-11(3)13(15)17-14(16-5-2)12-9-7-6-8-10-12;1-4-10(2)12(14)16-13(15-3)11-8-6-5-7-9-11;1-4-9(2)11(13)15-12(14-3)10-7-5-6-8-10;1-3-10(2)12(13)15-9-14-11-7-5-4-6-8-11;1-6-9(4)11(13)15-12(14-5)10(7-2)8-3;1-6-9(5)10(12)14-11(8(3)4)13-7-2;1-6-8(4)9(11)13-10(12-5)7(2)3;1-4-7(3)8(9)11-6-10-5-2;1-4-6(2)7(8)10-5-9-3/h14-16H,4-13H2,1-3H3;11-12,14H,4-10H2,1-3H3;10-11,13H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;10-11H,3-9H2,1-2H3;9-10,12H,6-8H2,1-5H3;8-9,11H,6-7H2,1-5H3;7-8,10H,6H2,1-5H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3.

What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate?

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate has a molecular weight of 2105.04 g/mol, XLogP of 27.91, 52 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate is sourced from PubChem (CID 160577369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).