cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate

C114H165F11O29 — CID 159854452

IUPACcyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOCC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCOCCOc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OCOCc1ccccc1.CCC(C)c1ccc(OCC(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OCC(=O)OCOC(C)C)cc1.CCC(C)c1ccc(OCC(=O)OCOC)cc1.CCC(C)c1ccc(OCC(=O)OCOC2CCCCC2)cc1
InChIInChI=1S/C19H28O4.C17H24O4.C16H24O4.C15H17F5O4.C14H20O4.C14H20O3.C11H16F6O3.C8H16O3/c1-3-15(2)16-9-11-18(12-10-16)21-13-19(20)23-14-22-17-7-5-4-6-8-17;1-3-13(2)14-7-9-15(10-8-14)20-12-16(18)21-17-6-4-5-11-19-17;1-5-13(4)14-6-8-15(9-7-14)18-10-16(17)20-11-19-12(2)3;1-4-15(2,3)14(21)24-7-22-5-6-23-13-11(19)9(17)8(16)10(18)12(13)20;1-4-11(2)12-5-7-13(8-6-12)17-9-14(15)18-10-16-3;1-4-14(2,3)13(15)17-11-16-10-12-8-6-5-7-9-12;1-4-9(2,3)8(18)20-6-19-5-7(10(12,13)14)11(15,16)17;1-5-8(2,3)7(9)11-6-10-4/h9-12,15,17H,3-8,13-14H2,1-2H3;7-10,13,17H,3-6,11-12H2,1-2H3;6-9,12-13H,5,10-11H2,1-4H3;4-7H2,1-3H3;5-8,11H,4,9-10H2,1-3H3;5-9H,4,10-11H2,1-3H3;7H,4-6H2,1-3H3;5-6H2,1-4H3
InChIKeyNQIQCKWPRMDFEQ-UHFFFAOYSA-N
MW2208.52 g/mol
LogP26.41
Rot. Bonds53

About cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate

cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate (PubChem CID 159854452) has the molecular formula C114H165F11O29 and a molecular weight of 2208.52 g/mol. Its IUPAC name is cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate
PubChem CID159854452
Molecular FormulaC114H165F11O29
Molecular Weight2208.52 g/mol
Exact Mass2207.13
IUPAC Namecyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOCC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCOCCOc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OCOCc1ccccc1.CCC(C)c1ccc(OCC(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OCC(=O)OCOC(C)C)cc1.CCC(C)c1ccc(OCC(=O)OCOC)cc1.CCC(C)c1ccc(OCC(=O)OCOC2CCCCC2)cc1
InChIInChI=1S/C19H28O4.C17H24O4.C16H24O4.C15H17F5O4.C14H20O4.C14H20O3.C11H16F6O3.C8H16O3/c1-3-15(2)16-9-11-18(12-10-16)21-13-19(20)23-14-22-17-7-5-4-6-8-17;1-3-13(2)14-7-9-15(10-8-14)20-12-16(18)21-17-6-4-5-11-19-17;1-5-13(4)14-6-8-15(9-7-14)18-10-16(17)20-11-19-12(2)3;1-4-15(2,3)14(21)24-7-22-5-6-23-13-11(19)9(17)8(16)10(18)12(13)20;1-4-11(2)12-5-7-13(8-6-12)17-9-14(15)18-10-16-3;1-4-14(2,3)13(15)17-11-16-10-12-8-6-5-7-9-12;1-4-9(2,3)8(18)20-6-19-5-7(10(12,13)14)11(15,16)17;1-5-8(2,3)7(9)11-6-10-4/h9-12,15,17H,3-8,13-14H2,1-2H3;7-10,13,17H,3-6,11-12H2,1-2H3;6-9,12-13H,5,10-11H2,1-4H3;4-7H2,1-3H3;5-8,11H,4,9-10H2,1-3H3;5-9H,4,10-11H2,1-3H3;7H,4-6H2,1-3H3;5-6H2,1-4H3
InChIKeyNQIQCKWPRMDFEQ-UHFFFAOYSA-N
XLogP26.41
TPSA330.39 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds53
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.52
LogP ≤ 526.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate?
The IUPAC name of cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate (CID 159854452) is cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate?
The canonical SMILES for cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOCC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCOCCOc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OCOCc1ccccc1.CCC(C)c1ccc(OCC(=O)OC2CCCCO2)cc1.CCC(C)c1ccc(OCC(=O)OCOC(C)C)cc1.CCC(C)c1ccc(OCC(=O)OCOC)cc1.CCC(C)c1ccc(OCC(=O)OCOC2CCCCC2)cc1.
What is the InChIKey of cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate?
The InChIKey is NQIQCKWPRMDFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.C17H24O4.C16H24O4.C15H17F5O4.C14H20O4.C14H20O3.C11H16F6O3.C8H16O3/c1-3-15(2)16-9-11-18(12-10-16)21-13-19(20)23-14-22-17-7-5-4-6-8-17;1-3-13(2)14-7-9-15(10-8-14)20-12-16(18)21-17-6-4-5-11-19-17;1-5-13(4)14-6-8-15(9-7-14)18-10-16(17)20-11-19-12(2)3;1-4-15(2,3)14(21)24-7-22-5-6-23-13-11(19)9(17)8(16)10(18)12(13)20;1-4-11(2)12-5-7-13(8-6-12)17-9-14(15)18-10-16-3;1-4-14(2,3)13(15)17-11-16-10-12-8-6-5-7-9-12;1-4-9(2,3)8(18)20-6-19-5-7(10(12,13)14)11(15,16)17;1-5-8(2,3)7(9)11-6-10-4/h9-12,15,17H,3-8,13-14H2,1-2H3;7-10,13,17H,3-6,11-12H2,1-2H3;6-9,12-13H,5,10-11H2,1-4H3;4-7H2,1-3H3;5-8,11H,4,9-10H2,1-3H3;5-9H,4,10-11H2,1-3H3;7H,4-6H2,1-3H3;5-6H2,1-4H3.
What are the key properties of cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate?
cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate has a molecular weight of 2208.52 g/mol, XLogP of 26.41, 53 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159854452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).