4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid

C13H16O4 — CID 94263248

IUPAC4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1cccc(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(2)10-4-3-5-11(8-10)17-13(16)7-6-12(14)15/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyCPBRYDSJECSLJG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.58
Rot. Bonds5

About 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid

4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid (PubChem CID 94263248) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
PubChem CID94263248
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1cccc(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(2)10-4-3-5-11(8-10)17-13(16)7-6-12(14)15/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyCPBRYDSJECSLJG-UHFFFAOYSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
(3-propan-2-ylphenyl) N-propan-2-ylcarbamate
CID 127551398
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
4-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid
CID 63774876
(3-propan-2-ylphenyl) butanoate;undec-2-enenitrile
CID 175756407
2-(3-propan-2-ylphenoxy)propan-1-ol
CID 82075961
(3-methylphenyl) 4-methylpentanoate
CID 78776851
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid (CID 94263248) is 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid is CC(C)c1cccc(OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid?
The InChIKey is CPBRYDSJECSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)10-4-3-5-11(8-10)17-13(16)7-6-12(14)15/h3-5,8-9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid?
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 94263248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).