[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate

C35H62O8 — CID 90886213

IUPAC[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(C)CCCC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(CC)CCCC1
InChIInChI=1S/C18H32O4.C17H30O4/c1-7-16(3,4)15(20)21-13-14(19)22-17(5,6)18(8-2)11-9-10-12-18;1-7-15(2,3)14(19)20-12-13(18)21-16(4,5)17(6)10-8-9-11-17/h7-13H2,1-6H3;7-12H2,1-6H3
InChIKeyONBKSCWZLJGKHZ-UHFFFAOYSA-N
MW610.87 g/mol
LogP8.13
Rot. Bonds13

About [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 90886213) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID90886213
Molecular FormulaC35H62O8
Molecular Weight610.87 g/mol
Exact Mass610.44
IUPAC Name[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(C)CCCC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(CC)CCCC1
InChIInChI=1S/C18H32O4.C17H30O4/c1-7-16(3,4)15(20)21-13-14(19)22-17(5,6)18(8-2)11-9-10-12-18;1-7-15(2,3)14(19)20-12-13(18)21-16(4,5)17(6)10-8-9-11-17/h7-13H2,1-6H3;7-12H2,1-6H3
InChIKeyONBKSCWZLJGKHZ-UHFFFAOYSA-N
XLogP8.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
[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
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
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;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
[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 176748415
[2-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 71020817
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 90886213) is [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(C)CCCC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1(CC)CCCC1.
What is the InChIKey of [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is ONBKSCWZLJGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4.C17H30O4/c1-7-16(3,4)15(20)21-13-14(19)22-17(5,6)18(8-2)11-9-10-12-18;1-7-15(2,3)14(19)20-12-13(18)21-16(4,5)17(6)10-8-9-11-17/h7-13H2,1-6H3;7-12H2,1-6H3.
What are the key properties of [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 610.87 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-ethylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90886213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).