3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid

C14H20O4 — CID 16771116

IUPAC3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(OCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O4/c1-14(2,3)11-9-10(17-4)5-6-12(11)18-8-7-13(15)16/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyKMJCSTXLZGHXED-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds5

About 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid

3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid (PubChem CID 16771116) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
PubChem CID16771116
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(OCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O4/c1-14(2,3)11-9-10(17-4)5-6-12(11)18-8-7-13(15)16/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyKMJCSTXLZGHXED-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
CID 20989882
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
2-(2-tert-butyl-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104751738
3-(2-amino-5-methoxyphenoxy)propanoic acid
CID 102702334
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
2-(2-tert-butyl-4-methoxyphenoxy)acetohydrazide
CID 63576141
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-1-ol
CID 64805134
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid?
The IUPAC name of 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid (CID 16771116) is 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid?
The canonical SMILES for 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid is COc1ccc(OCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid?
The InChIKey is KMJCSTXLZGHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)11-9-10(17-4)5-6-12(11)18-8-7-13(15)16/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid?
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 16771116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).