1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one

C9H14O3 — CID 14865850

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
SMILESC=CC(=O)CC1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3
InChIKeyDDUPZPZAPYDCGG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one

1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one (PubChem CID 14865850) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
PubChem CID14865850
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
SMILESC=CC(=O)CC1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3
InChIKeyDDUPZPZAPYDCGG-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethyl-1,3-dioxolan-4-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

Related Compounds

1-(2,2-Dimethyl-1,3-dioxolan-4-yl)hex-5-en-2-one
CID 14164704
1-Penten-3-one, 5-(1,3-dioxolan-2-yl)-
CID 11263629
1-(2-Methoxy-2-methyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 139603147
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)octa-3,5,7-trien-2-one
CID 176040795
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-3-en-2-one
CID 359257
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-3-en-2-one
CID 5387044
5-(2-Methyl-1,3-dioxolan-2-yl)pent-1-en-3-one
CID 11171216
1-(2-Ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one
CID 12581633
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
CID 14164705
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one
CID 14483007
1-(2-Methyl-1,3-dioxolan-2-yl)but-3-en-2-one
CID 14588422
1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 46855131

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one (CID 14865850) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one is C=CC(=O)CC1COC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one?
The InChIKey is DDUPZPZAPYDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(10)5-8-6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one is sourced from PubChem (CID 14865850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).