4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal

C12H12O3 — CID 91803560

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
SMILESO=CCC=Cc1cccc2c1OCCO2
InChIInChI=1S/C12H12O3/c13-7-2-1-4-10-5-3-6-11-12(10)15-9-8-14-11/h1,3-7H,2,8-9H2
InChIKeyNENGINIGONWYEB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.06
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal

4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal (PubChem CID 91803560) 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-5-yl)but-3-enal.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
PubChem CID91803560
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
SMILESO=CCC=Cc1cccc2c1OCCO2
InChIInChI=1S/C12H12O3/c13-7-2-1-4-10-5-3-6-11-12(10)15-9-8-14-11/h1,3-7H,2,8-9H2
InChIKeyNENGINIGONWYEB-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

3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
4-(3-hydroxy-2-methylphenyl)but-3-enal
CID 170481478
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039
2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;3-methylbenzenesulfonic acid
CID 87756744
3-(2,3-dihydro-1,4-benzodioxin-5-yl)benzaldehyde
CID 151992217
(E)-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
CID 117298329
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal (CID 91803560) is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal is O=CCC=Cc1cccc2c1OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal?
The InChIKey is NENGINIGONWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-7-2-1-4-10-5-3-6-11-12(10)15-9-8-14-11/h1,3-7H,2,8-9H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal?
4-(2,3-dihydro-1,4-benzodioxin-5-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-5-yl)but-3-enal is sourced from PubChem (CID 91803560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).