tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate

C14H19IO3 — CID 86005684

IUPACtert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
SMILESCCc1ccc(OCC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C14H19IO3/c1-5-10-6-7-12(11(15)8-10)17-9-13(16)18-14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyIDSQTDNTQNHCAD-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate

tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate (PubChem CID 86005684) has the molecular formula C14H19IO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
PubChem CID86005684
Molecular FormulaC14H19IO3
Molecular Weight362.21 g/mol
Exact Mass362.04
IUPAC Nametert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
SMILESCCc1ccc(OCC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C14H19IO3/c1-5-10-6-7-12(11(15)8-10)17-9-13(16)18-14(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyIDSQTDNTQNHCAD-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
tert-butyl 2-(3-ethyl-5-hydroxyphenoxy)acetate
CID 58944391
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
CID 169493318
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate
CID 16741488
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate?
The IUPAC name of tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate (CID 86005684) is tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate is CCc1ccc(OCC(=O)OC(C)(C)C)c(I)c1.
What is the InChIKey of tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate?
The InChIKey is IDSQTDNTQNHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3/c1-5-10-6-7-12(11(15)8-10)17-9-13(16)18-14(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate?
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate has a molecular weight of 362.21 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate is sourced from PubChem (CID 86005684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).