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

C21H38O5 — CID 123322640

IUPAC[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCOC1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H38O5/c1-19(2,3)14-21(7,20(4,5)6)18(23)24-13-17(22)26-15-25-16-11-9-8-10-12-16/h16H,8-15H2,1-7H3
InChIKeySDYZXQQIBYRQBB-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.87
Rot. Bonds7

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

[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123322640) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123322640
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCOC1CCCCC1)C(C)(C)C
InChIInChI=1S/C21H38O5/c1-19(2,3)14-21(7,20(4,5)6)18(23)24-13-17(22)26-15-25-16-11-9-8-10-12-16/h16H,8-15H2,1-7H3
InChIKeySDYZXQQIBYRQBB-UHFFFAOYSA-N
XLogP4.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
1-cyclohexyloxy-4,4-dimethylpentan-2-one
CID 174714490
cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 71181373
ethane;piperidin-4-ylmethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 145475559
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
CID 161114200
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 122499988

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123322640) is [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)OCOC1CCCCC1)C(C)(C)C.
What is the InChIKey of [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is SDYZXQQIBYRQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-19(2,3)14-21(7,20(4,5)6)18(23)24-13-17(22)26-15-25-16-11-9-8-10-12-16/h16H,8-15H2,1-7H3.
What are the key properties of [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 370.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123322640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).