2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid

C13H22O5 — CID 54245695

IUPAC2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(OCCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H22O5/c1-2-17-13(16)11(12(14)15)18-9-5-8-10-6-3-4-7-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyQTCUMRGJBHEQRM-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds8

About 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid

2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid (PubChem CID 54245695) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid
PubChem CID54245695
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(OCCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H22O5/c1-2-17-13(16)11(12(14)15)18-9-5-8-10-6-3-4-7-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyQTCUMRGJBHEQRM-UHFFFAOYSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid (CID 54245695) is 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(OCCCC1CCCC1)C(=O)O.
What is the InChIKey of 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is QTCUMRGJBHEQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-17-13(16)11(12(14)15)18-9-5-8-10-6-3-4-7-10/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid?
2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropoxy)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 54245695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).