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

C11H10O3 — CID 54504381

IUPAC4-(1,3-benzodioxol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cccc2c1OCO2
InChIInChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10-11(9)14-7-13-10/h2-6H,7H2,1H3
InChIKeyYEQYUHCPRSRFBM-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.02
Rot. Bonds2

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

4-(1,3-benzodioxol-4-yl)but-3-en-2-one (PubChem CID 54504381) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)but-3-en-2-one
PubChem CID54504381
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name4-(1,3-benzodioxol-4-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cccc2c1OCO2
InChIInChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10-11(9)14-7-13-10/h2-6H,7H2,1H3
InChIKeyYEQYUHCPRSRFBM-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-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

(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
N-[(E)-[(E)-4-(1,3-benzodioxol-4-yl)but-3-en-2-ylidene]amino]ethanamine
CID 142918117
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-bromo-2-fluoro-3-pyridinyl)prop-2-en-1-one
CID 166431351
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-(1,3-benzodioxol-4-yl)-N-propan-2-ylacetamide
CID 163258801
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)but-3-en-2-one?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)but-3-en-2-one (CID 54504381) is 4-(1,3-benzodioxol-4-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)but-3-en-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)but-3-en-2-one is CC(=O)C=Cc1cccc2c1OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)but-3-en-2-one?
The InChIKey is YEQYUHCPRSRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(12)5-6-9-3-2-4-10-11(9)14-7-13-10/h2-6H,7H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-4-yl)but-3-en-2-one?
4-(1,3-benzodioxol-4-yl)but-3-en-2-one has a molecular weight of 190.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)but-3-en-2-one is sourced from PubChem (CID 54504381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).