[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

C22H30O7 — CID 159436775

IUPAC[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(c2ccccc2)CCCC1OC
InChIInChI=1S/C22H30O7/c1-5-21(2,3)20(25)28-14-18(23)27-15-19(24)29-22(13-9-12-17(22)26-4)16-10-7-6-8-11-16/h6-8,10-11,17H,5,9,12-15H2,1-4H3
InChIKeyAADRLDRIBAKHHK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.15
Rot. Bonds9

About [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 159436775) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID159436775
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(c2ccccc2)CCCC1OC
InChIInChI=1S/C22H30O7/c1-5-21(2,3)20(25)28-14-18(23)27-15-19(24)29-22(13-9-12-17(22)26-4)16-10-7-6-8-11-16/h6-8,10-11,17H,5,9,12-15H2,1-4H3
InChIKeyAADRLDRIBAKHHK-UHFFFAOYSA-N
XLogP3.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
[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-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
methyl 2-methyl-2-[(3-methyl-1-phenylcyclohexyl)methyl]butanoate
CID 142519802
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
CID 158421416
2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 70848302
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-phenyloxolan-3-yl) butanedioate
CID 158421415
[2-methoxy-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate
CID 164950002

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 159436775) is [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(c2ccccc2)CCCC1OC.
What is the InChIKey of [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is AADRLDRIBAKHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-5-21(2,3)20(25)28-14-18(23)27-15-19(24)29-22(13-9-12-17(22)26-4)16-10-7-6-8-11-16/h6-8,10-11,17H,5,9,12-15H2,1-4H3.
What are the key properties of [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 406.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxy-1-phenylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159436775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).