tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate

C16H23IO3 — CID 160986257

IUPACtert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
SMILESCC(C)(COc1ccc(I)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H23IO3/c1-15(2,3)20-14(18)10-16(4,5)11-19-13-8-6-12(17)7-9-13/h6-9H,10-11H2,1-5H3
InChIKeyPQWWVJVXEZOUCM-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate

tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate (PubChem CID 160986257) has the molecular formula C16H23IO3 and a molecular weight of 390.26 g/mol. Its IUPAC name is tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
PubChem CID160986257
Molecular FormulaC16H23IO3
Molecular Weight390.26 g/mol
Exact Mass390.07
IUPAC Nametert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
SMILESCC(C)(COc1ccc(I)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H23IO3/c1-15(2,3)20-14(18)10-16(4,5)11-19-13-8-6-12(17)7-9-13/h6-9H,10-11H2,1-5H3
InChIKeyPQWWVJVXEZOUCM-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.43
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

3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
tert-butyl (4-iodophenyl) carbonate
CID 22345872
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
CID 19031343
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
CID 157282265
tert-butyl 3-[(4-iodophenoxy)methyl]pyrazole-1-carboxylate
CID 171845899
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate (CID 160986257) is tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate is CC(C)(COc1ccc(I)cc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate?
The InChIKey is PQWWVJVXEZOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO3/c1-15(2,3)20-14(18)10-16(4,5)11-19-13-8-6-12(17)7-9-13/h6-9H,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate?
tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate has a molecular weight of 390.26 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate is sourced from PubChem (CID 160986257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).