2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone

C13H14O3 — CID 168896088

IUPAC2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)C1CCC1
InChIInChI=1S/C13H14O3/c14-11(10-2-1-3-10)6-9-4-5-12-13(7-9)16-8-15-12/h4-5,7,10H,1-3,6,8H2
InChIKeyDESCCMZNDQWMCL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.33
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone

2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone (PubChem CID 168896088) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
PubChem CID168896088
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)C1CCC1
InChIInChI=1S/C13H14O3/c14-11(10-2-1-3-10)6-9-4-5-12-13(7-9)16-8-15-12/h4-5,7,10H,1-3,6,8H2
InChIKeyDESCCMZNDQWMCL-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone 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

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
1-cyclobutyl-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 64982201
N-(2-amino-2-oxoethyl)-2-(1,3-benzodioxol-5-yl)-N-cyclopentylacetamide
CID 56798331
cyclohexanecarboxamide;5-(2-methylidenepent-3-enyl)-1,3-benzodioxole
CID 89407594
1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 87044292
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119602507
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone (CID 168896088) is 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone is O=C(Cc1ccc2c(c1)OCO2)C1CCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone?
The InChIKey is DESCCMZNDQWMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-11(10-2-1-3-10)6-9-4-5-12-13(7-9)16-8-15-12/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone?
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone has a molecular weight of 218.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone is sourced from PubChem (CID 168896088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).