2-(4-tert-butylphenoxy)propanoate

C13H17O3- — CID 71431991

IUPAC2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1
InChIKeyDMJZZNRMJJGRNF-UHFFFAOYSA-M
MW221.28 g/mol
LogP1.50
Rot. Bonds3

About 2-(4-tert-butylphenoxy)propanoate

2-(4-tert-butylphenoxy)propanoate (PubChem CID 71431991) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)propanoate
PubChem CID71431991
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1
InChIKeyDMJZZNRMJJGRNF-UHFFFAOYSA-M
XLogP1.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
2-(4-chlorophenoxy)propanoate
CID 4556388
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
2-(4-tert-butylphenoxy)-N-(2-methylpropyl)propanamide
CID 19204146
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
2-(4-dimethoxyphosphoryloxyphenoxy)propanoate
CID 57363896
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
2-(4-tert-butylphenoxy)-N-(4-fluorophenyl)propanamide
CID 2938601

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of 2-(4-tert-butylphenoxy)propanoate (CID 71431991) is 2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for 2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for 2-(4-tert-butylphenoxy)propanoate is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-tert-butylphenoxy)propanoate?
The InChIKey is DMJZZNRMJJGRNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1.
What are the key properties of 2-(4-tert-butylphenoxy)propanoate?
2-(4-tert-butylphenoxy)propanoate has a molecular weight of 221.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 71431991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).