2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid

C12H18O3 — CID 25190957

IUPAC2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid
SMILESCCCCCC1C(=O)C=CC1CC(=O)O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyMIIKBIRJDZKJEO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds6

About 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid

2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid (PubChem CID 25190957) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid
PubChem CID25190957
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid
SMILESCCCCCC1C(=O)C=CC1CC(=O)O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyMIIKBIRJDZKJEO-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic 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-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid?
The IUPAC name of 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid (CID 25190957) is 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid is CCCCCC1C(=O)C=CC1CC(=O)O.
What is the InChIKey of 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid?
The InChIKey is MIIKBIRJDZKJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid?
2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid has a molecular weight of 210.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid is sourced from PubChem (CID 25190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).