2-(4-tert-butyl-2-chlorophenoxy)propanoic acid

C13H17ClO3 — CID 54793047

IUPAC2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(12(15)16)17-11-6-5-9(7-10(11)14)13(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyFBSVYKMCMBAWPG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.49
Rot. Bonds3

About 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid

2-(4-tert-butyl-2-chlorophenoxy)propanoic acid (PubChem CID 54793047) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
PubChem CID54793047
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-8(12(15)16)17-11-6-5-9(7-10(11)14)13(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyFBSVYKMCMBAWPG-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 68773985
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
(2R)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 42579286
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid?
The IUPAC name of 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid (CID 54793047) is 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid.
What is the SMILES notation for 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid?
The canonical SMILES for 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid is CC(Oc1ccc(C(C)(C)C)cc1Cl)C(=O)O.
What is the InChIKey of 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid?
The InChIKey is FBSVYKMCMBAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(12(15)16)17-11-6-5-9(7-10(11)14)13(2,3)4/h5-8H,1-4H3,(H,15,16).
What are the key properties of 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid?
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-chlorophenoxy)propanoic acid is sourced from PubChem (CID 54793047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).