1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one

C13H14O3 — CID 105112798

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H14O3/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,8H,6-7H2,1-2H3
InChIKeyGJFXXTJHHHHFRH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.61
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one (PubChem CID 105112798) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
PubChem CID105112798
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H14O3/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,8H,6-7H2,1-2H3
InChIKeyGJFXXTJHHHHFRH-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
N-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60622208
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
N-(methylideneamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 163477302
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one (CID 105112798) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one?
The InChIKey is GJFXXTJHHHHFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 105112798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).