1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol

C12H14O3 — CID 65350923

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)C1COc2ccccc2O1
InChIInChI=1S/C12H14O3/c1-2-5-9(13)12-8-14-10-6-3-4-7-11(10)15-12/h2-4,6-7,9,12-13H,1,5,8H2
InChIKeyJWZGAHYFFNWGAH-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.76
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol

1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol (PubChem CID 65350923) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
PubChem CID65350923
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
SMILESC=CCC(O)C1COc2ccccc2O1
InChIInChI=1S/C12H14O3/c1-2-5-9(13)12-8-14-10-6-3-4-7-11(10)15-12/h2-4,6-7,9,12-13H,1,5,8H2
InChIKeyJWZGAHYFFNWGAH-UHFFFAOYSA-N
XLogP1.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
2-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 65351028
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
CID 26138
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-enylhydrazine
CID 105230212
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
CID 26139
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 66146675
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol (CID 65350923) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol is C=CCC(O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol?
The InChIKey is JWZGAHYFFNWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-5-9(13)12-8-14-10-6-3-4-7-11(10)15-12/h2-4,6-7,9,12-13H,1,5,8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol has a molecular weight of 206.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol is sourced from PubChem (CID 65350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).