tert-butyl 2-(2,3-diformylphenoxy)acetate

C14H16O5 — CID 178004978

IUPACtert-butyl 2-(2,3-diformylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C=O)c1C=O
InChIInChI=1S/C14H16O5/c1-14(2,3)19-13(17)9-18-12-6-4-5-10(7-15)11(12)8-16/h4-8H,9H2,1-3H3
InChIKeyPGNKEPZYQXQZHK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds5

About tert-butyl 2-(2,3-diformylphenoxy)acetate

tert-butyl 2-(2,3-diformylphenoxy)acetate (PubChem CID 178004978) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl 2-(2,3-diformylphenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-diformylphenoxy)acetate
PubChem CID178004978
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Nametert-butyl 2-(2,3-diformylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C=O)c1C=O
InChIInChI=1S/C14H16O5/c1-14(2,3)19-13(17)9-18-12-6-4-5-10(7-15)11(12)8-16/h4-8H,9H2,1-3H3
InChIKeyPGNKEPZYQXQZHK-UHFFFAOYSA-N
XLogP2.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-diformylphenoxy)acetic acid
CID 163373860
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate
CID 16741488
methyl 2-(2-formylphenoxy)acetate
CID 5151625
2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
CID 175477698
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
methyl 2-(2-bromo-3-formylphenoxy)acetate
CID 59515358
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-diformylphenoxy)acetate?
The IUPAC name of tert-butyl 2-(2,3-diformylphenoxy)acetate (CID 178004978) is tert-butyl 2-(2,3-diformylphenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2,3-diformylphenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2,3-diformylphenoxy)acetate is CC(C)(C)OC(=O)COc1cccc(C=O)c1C=O.
What is the InChIKey of tert-butyl 2-(2,3-diformylphenoxy)acetate?
The InChIKey is PGNKEPZYQXQZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(2,3)19-13(17)9-18-12-6-4-5-10(7-15)11(12)8-16/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-diformylphenoxy)acetate?
tert-butyl 2-(2,3-diformylphenoxy)acetate has a molecular weight of 264.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-diformylphenoxy)acetate is sourced from PubChem (CID 178004978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).