3-(2-phenylethoxy)butanoic acid

C12H16O3 — CID 43536152

IUPAC3-(2-phenylethoxy)butanoic acid
SMILESCC(CC(=O)O)OCCc1ccccc1
InChIInChI=1S/C12H16O3/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyYLXMOXUJLXTKPK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.11
Rot. Bonds6

About 3-(2-phenylethoxy)butanoic acid

3-(2-phenylethoxy)butanoic acid (PubChem CID 43536152) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-phenylethoxy)butanoic acid.

Molecular Properties

Compound Name3-(2-phenylethoxy)butanoic acid
PubChem CID43536152
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-phenylethoxy)butanoic acid
SMILESCC(CC(=O)O)OCCc1ccccc1
InChIInChI=1S/C12H16O3/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyYLXMOXUJLXTKPK-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-phenylethoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)butanoic acid?
The IUPAC name of 3-(2-phenylethoxy)butanoic acid (CID 43536152) is 3-(2-phenylethoxy)butanoic acid.
What is the SMILES notation for 3-(2-phenylethoxy)butanoic acid?
The canonical SMILES for 3-(2-phenylethoxy)butanoic acid is CC(CC(=O)O)OCCc1ccccc1.
What is the InChIKey of 3-(2-phenylethoxy)butanoic acid?
The InChIKey is YLXMOXUJLXTKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(9-12(13)14)15-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 3-(2-phenylethoxy)butanoic acid?
3-(2-phenylethoxy)butanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)butanoic acid is sourced from PubChem (CID 43536152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).