3-ethoxycarbonyl-3-phenylpentanoic acid

C14H18O4 — CID 175261723

IUPAC3-ethoxycarbonyl-3-phenylpentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-14(10-12(15)16,13(17)18-4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyVFSOMBKIAJADGT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.37
Rot. Bonds6

About 3-ethoxycarbonyl-3-phenylpentanoic acid

3-ethoxycarbonyl-3-phenylpentanoic acid (PubChem CID 175261723) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-phenylpentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-phenylpentanoic acid
PubChem CID175261723
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-ethoxycarbonyl-3-phenylpentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O4/c1-3-14(10-12(15)16,13(17)18-4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyVFSOMBKIAJADGT-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-ethoxycarbonyl-3-phenylpentanoic 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

ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(ethoxymethyl)-3-methoxy-2-phenylpropanoate
CID 142276862
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl 5-ethyl-4-oxo-5-phenylheptanoate
CID 66323607
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-phenylpentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-phenylpentanoic acid (CID 175261723) is 3-ethoxycarbonyl-3-phenylpentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-phenylpentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-phenylpentanoic acid is CCOC(=O)C(CC)(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-ethoxycarbonyl-3-phenylpentanoic acid?
The InChIKey is VFSOMBKIAJADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-14(10-12(15)16,13(17)18-4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-3-phenylpentanoic acid?
3-ethoxycarbonyl-3-phenylpentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-phenylpentanoic acid is sourced from PubChem (CID 175261723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).