2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

C68H116O22 — CID 159452104

IUPAC2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)CCCC1.CCC1(OC(=O)COC(=O)COC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C18H30O6.C18H32O5.C16H26O6.C16H28O5/c1-5-17(3,4)16(21)23-12-14(19)22-13-15(20)24-18(6-2)10-8-7-9-11-18;1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;1-5-15(2,3)14(19)21-10-12(17)20-11-13(18)22-16(4)8-6-7-9-16;1-5-15(2,3)14(18)20-11-10-19-12-13(17)21-16(4)8-6-7-9-16/h5-13H2,1-4H3;5-14H2,1-4H3;5-11H2,1-4H3;5-12H2,1-4H3
InChIKeyLTMWSXHGQITLNW-UHFFFAOYSA-N
MW1285.65 g/mol
LogP12.05
Rot. Bonds32

About 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 159452104) has the molecular formula C68H116O22 and a molecular weight of 1285.65 g/mol. Its IUPAC name is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID159452104
Molecular FormulaC68H116O22
Molecular Weight1285.65 g/mol
Exact Mass1284.80
IUPAC Name2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)CCCC1.CCC1(OC(=O)COC(=O)COC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C18H30O6.C18H32O5.C16H26O6.C16H28O5/c1-5-17(3,4)16(21)23-12-14(19)22-13-15(20)24-18(6-2)10-8-7-9-11-18;1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;1-5-15(2,3)14(19)21-10-12(17)20-11-13(18)22-16(4)8-6-7-9-16;1-5-15(2,3)14(18)20-11-10-19-12-13(17)21-16(4)8-6-7-9-16/h5-13H2,1-4H3;5-14H2,1-4H3;5-11H2,1-4H3;5-12H2,1-4H3
InChIKeyLTMWSXHGQITLNW-UHFFFAOYSA-N
XLogP12.05
TPSA281.46 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.65
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 157222965
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-methylcyclopentyl)-3-oxopropyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 162266369
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)
CID 162220075
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate
CID 158161707
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxy-4-oxobutyl] 2,2-dimethylbutanoate;[3-(1-methylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl] 2,2-dimethylbutanoate
CID 159214553
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
[2-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2-oxoethyl] 2-methylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 159586962
[2-(1-cyclohexylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-cyclohexylcyclopentyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-cyclopentylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;bis([2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate);[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethyl] 2-methylbutanoate
CID 162136223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 159452104) is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)CCCC1.CCC1(OC(=O)COC(=O)COC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is LTMWSXHGQITLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6.C18H32O5.C16H26O6.C16H28O5/c1-5-17(3,4)16(21)23-12-14(19)22-13-15(20)24-18(6-2)10-8-7-9-11-18;1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;1-5-15(2,3)14(19)21-10-12(17)20-11-13(18)22-16(4)8-6-7-9-16;1-5-15(2,3)14(18)20-11-10-19-12-13(17)21-16(4)8-6-7-9-16/h5-13H2,1-4H3;5-14H2,1-4H3;5-11H2,1-4H3;5-12H2,1-4H3.
What are the key properties of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 1285.65 g/mol, XLogP of 12.05, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).