4-prop-2-ynylcyclopentane-1,3-dione

C8H8O2 — CID 54406095

IUPAC4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)CC1=O
InChIInChI=1S/C8H8O2/c1-2-3-6-4-7(9)5-8(6)10/h1,6H,3-5H2
InChIKeyVQTYNOGXNCHQFG-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.56
Rot. Bonds1

About 4-prop-2-ynylcyclopentane-1,3-dione

4-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 54406095) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 4-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name4-prop-2-ynylcyclopentane-1,3-dione
PubChem CID54406095
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1CC(=O)CC1=O
InChIInChI=1S/C8H8O2/c1-2-3-6-4-7(9)5-8(6)10/h1,6H,3-5H2
InChIKeyVQTYNOGXNCHQFG-UHFFFAOYSA-N
XLogP0.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynylcyclopentane-1,3-dione 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 4-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 4-prop-2-ynylcyclopentane-1,3-dione (CID 54406095) is 4-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 4-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 4-prop-2-ynylcyclopentane-1,3-dione is C#CCC1CC(=O)CC1=O.
What is the InChIKey of 4-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is VQTYNOGXNCHQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-2-3-6-4-7(9)5-8(6)10/h1,6H,3-5H2.
What are the key properties of 4-prop-2-ynylcyclopentane-1,3-dione?
4-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 136.15 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 54406095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).