1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one

C8H12O3 — CID 14588422

IUPAC1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(C)OCCO1
InChIInChI=1S/C8H12O3/c1-3-7(9)6-8(2)10-4-5-11-8/h3H,1,4-6H2,2H3
InChIKeyVESIPBQZMBUGPX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one

1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one (PubChem CID 14588422) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one
PubChem CID14588422
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(C)OCCO1
InChIInChI=1S/C8H12O3/c1-3-7(9)6-8(2)10-4-5-11-8/h3H,1,4-6H2,2H3
InChIKeyVESIPBQZMBUGPX-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-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-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The IUPAC name of 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one (CID 14588422) is 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The canonical SMILES for 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one is C=CC(=O)CC1(C)OCCO1.
What is the InChIKey of 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The InChIKey is VESIPBQZMBUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7(9)6-8(2)10-4-5-11-8/h3H,1,4-6H2,2H3.
What are the key properties of 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one?
1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 14588422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).