[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C22H40O4 — CID 91322686

IUPAC[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OC(C)(C)C1CCCC1)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-19(2,3)15-22(9,20(4,5)6)18(24)25-14-17(23)26-21(7,8)16-12-10-11-13-16/h16H,10-15H2,1-9H3
InChIKeyPJUXVPBRPPUYMG-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.53
Rot. Bonds6

About [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 91322686) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID91322686
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OC(C)(C)C1CCCC1)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-19(2,3)15-22(9,20(4,5)6)18(24)25-14-17(23)26-21(7,8)16-12-10-11-13-16/h16H,10-15H2,1-9H3
InChIKeyPJUXVPBRPPUYMG-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Related Compounds

[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 130305136
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
CID 123782316
[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 130305213
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 145475559

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 91322686) is [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)OC(C)(C)C1CCCC1)C(C)(C)C.
What is the InChIKey of [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is PJUXVPBRPPUYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-19(2,3)15-22(9,20(4,5)6)18(24)25-14-17(23)26-21(7,8)16-12-10-11-13-16/h16H,10-15H2,1-9H3.
What are the key properties of [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 368.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 91322686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).