2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione

C7H8O3 — CID 54433415

IUPAC2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1CCO
InChIInChI=1S/C7H8O3/c8-4-3-5-6(9)1-2-7(5)10/h1-2,5,8H,3-4H2
InChIKeyWJCCFXDRTHWQNA-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.31
Rot. Bonds2

About 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione

2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione (PubChem CID 54433415) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione
PubChem CID54433415
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1CCO
InChIInChI=1S/C7H8O3/c8-4-3-5-6(9)1-2-7(5)10/h1-2,5,8H,3-4H2
InChIKeyWJCCFXDRTHWQNA-UHFFFAOYSA-N
XLogP-0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione (CID 54433415) is 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione is O=C1C=CC(=O)C1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione?
The InChIKey is WJCCFXDRTHWQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-4-3-5-6(9)1-2-7(5)10/h1-2,5,8H,3-4H2.
What are the key properties of 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione?
2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione has a molecular weight of 140.14 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 54433415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).