2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

C22H37NO5 — CID 160765535

IUPAC2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C12H16O3.C10H21NO2/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-10(2,3)9(12)13-8-7-11(4)5/h5-8,13H,4H2,1-3H3;6-8H2,1-5H3
InChIKeyRYQDNSBWHPDQJX-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.26
Rot. Bonds8

About 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 160765535) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
PubChem CID160765535
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C12H16O3.C10H21NO2/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-10(2,3)9(12)13-8-7-11(4)5/h5-8,13H,4H2,1-3H3;6-8H2,1-5H3
InChIKeyRYQDNSBWHPDQJX-UHFFFAOYSA-N
XLogP4.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
CID 170292984

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 160765535) is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is RYQDNSBWHPDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C10H21NO2/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-10(2,3)9(12)13-8-7-11(4)5/h5-8,13H,4H2,1-3H3;6-8H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 395.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160765535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).