tert-butyl 2-(4-formylphenoxy)acetate

C13H16O4 — CID 639902

IUPACtert-butyl 2-(4-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h4-8H,9H2,1-3H3
InChIKeyTZONEPGXYVZUKR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 2-(4-formylphenoxy)acetate

tert-butyl 2-(4-formylphenoxy)acetate (PubChem CID 639902) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylphenoxy)acetate
PubChem CID639902
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 2-(4-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h4-8H,9H2,1-3H3
InChIKeyTZONEPGXYVZUKR-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
CID 159406771
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
propyl 2-(4-formylphenoxy)acetate
CID 17245126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylphenoxy)acetate?
The IUPAC name of tert-butyl 2-(4-formylphenoxy)acetate (CID 639902) is tert-butyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for tert-butyl 2-(4-formylphenoxy)acetate is CC(C)(C)OC(=O)COc1ccc(C=O)cc1.
What is the InChIKey of tert-butyl 2-(4-formylphenoxy)acetate?
The InChIKey is TZONEPGXYVZUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylphenoxy)acetate?
tert-butyl 2-(4-formylphenoxy)acetate has a molecular weight of 236.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 639902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).