tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate

C18H28O3 — CID 66339013

IUPACtert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-12-9-10-15(14(11-12)17(3,4)5)20-13(2)16(19)21-18(6,7)8/h9-11,13H,1-8H3
InChIKeyHMYCIXIFGCIACV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate

tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate (PubChem CID 66339013) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
PubChem CID66339013
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-12-9-10-15(14(11-12)17(3,4)5)20-13(2)16(19)21-18(6,7)8/h9-11,13H,1-8H3
InChIKeyHMYCIXIFGCIACV-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
CID 82042146
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate
CID 88828211
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
methyl (2R)-2-(4-tert-butyl-2-methylphenoxy)propanoate
CID 94156912
2-(2-tert-butyl-4-methylphenoxy)-3,3,4,4,4-pentafluorobutan-1-amine
CID 165439977
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate?
The IUPAC name of tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate (CID 66339013) is tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate?
The canonical SMILES for tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate?
The InChIKey is HMYCIXIFGCIACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-9-10-15(14(11-12)17(3,4)5)20-13(2)16(19)21-18(6,7)8/h9-11,13H,1-8H3.
What are the key properties of tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate?
tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate has a molecular weight of 292.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate is sourced from PubChem (CID 66339013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).