1-(dioxolan-4-yl)prop-2-en-1-one

C6H8O3 — CID 87069589

IUPAC1-(dioxolan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1COOC1
InChIInChI=1S/C6H8O3/c1-2-6(7)5-3-8-9-4-5/h2,5H,1,3-4H2
InChIKeyMWEYKCNCAGSLPS-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.32
Rot. Bonds2

About 1-(dioxolan-4-yl)prop-2-en-1-one

1-(dioxolan-4-yl)prop-2-en-1-one (PubChem CID 87069589) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-(dioxolan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(dioxolan-4-yl)prop-2-en-1-one
PubChem CID87069589
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name1-(dioxolan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1COOC1
InChIInChI=1S/C6H8O3/c1-2-6(7)5-3-8-9-4-5/h2,5H,1,3-4H2
InChIKeyMWEYKCNCAGSLPS-UHFFFAOYSA-N
XLogP0.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(dioxolan-4-yl)prop-2-en-1-one 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 1-(dioxolan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(dioxolan-4-yl)prop-2-en-1-one (CID 87069589) is 1-(dioxolan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(dioxolan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(dioxolan-4-yl)prop-2-en-1-one is C=CC(=O)C1COOC1.
What is the InChIKey of 1-(dioxolan-4-yl)prop-2-en-1-one?
The InChIKey is MWEYKCNCAGSLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-6(7)5-3-8-9-4-5/h2,5H,1,3-4H2.
What are the key properties of 1-(dioxolan-4-yl)prop-2-en-1-one?
1-(dioxolan-4-yl)prop-2-en-1-one has a molecular weight of 128.13 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioxolan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 87069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).