4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal

C12H12O3 — CID 170482023

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
SMILESO=CCC=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O3/c13-6-2-1-3-10-4-5-11-12(9-10)15-8-7-14-11/h1,3-6,9H,2,7-8H2
InChIKeyQFPUOTZKIIXXAL-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.06
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal

4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal (PubChem CID 170482023) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
PubChem CID170482023
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
SMILESO=CCC=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O3/c13-6-2-1-3-10-4-5-11-12(9-10)15-8-7-14-11/h1,3-6,9H,2,7-8H2
InChIKeyQFPUOTZKIIXXAL-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal
CID 170482549
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
6-[3-(3-iodopropoxy)prop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 67413627
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal (CID 170482023) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal is O=CCC=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal?
The InChIKey is QFPUOTZKIIXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-6-2-1-3-10-4-5-11-12(9-10)15-8-7-14-11/h1,3-6,9H,2,7-8H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal has a molecular weight of 204.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal is sourced from PubChem (CID 170482023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).