tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate

C19H28O5 — CID 18766548

IUPACtert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)CCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H28O5/c1-7-22-16(20)12-11-14-9-8-10-15(13-14)23-19(5,6)17(21)24-18(2,3)4/h8-10,13H,7,11-12H2,1-6H3
InChIKeyZZJQXULPWUHZLV-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate

tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate (PubChem CID 18766548) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
PubChem CID18766548
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nametert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)CCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H28O5/c1-7-22-16(20)12-11-14-9-8-10-15(13-14)23-19(5,6)17(21)24-18(2,3)4/h8-10,13H,7,11-12H2,1-6H3
InChIKeyZZJQXULPWUHZLV-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate
CID 18766479
ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
CID 143092748
tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
CID 59138328
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
CID 171086672
ethyl 2-[3-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylpropanoate
CID 143092770
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
CID 58853697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate (CID 18766548) is tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate is CCOC(=O)CCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate?
The InChIKey is ZZJQXULPWUHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-7-22-16(20)12-11-14-9-8-10-15(13-14)23-19(5,6)17(21)24-18(2,3)4/h8-10,13H,7,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate?
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate has a molecular weight of 336.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 18766548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).