1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one

C12H14O4 — CID 103453009

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4/c1-2-9(13)12(14)8-3-4-10-11(7-8)16-6-5-15-10/h3-4,7,9,13H,2,5-6H2,1H3
InChIKeyHGTOFDHASMIEGA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.41
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one (PubChem CID 103453009) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
PubChem CID103453009
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14O4/c1-2-9(13)12(14)8-3-4-10-11(7-8)16-6-5-15-10/h3-4,7,9,13H,2,5-6H2,1H3
InChIKeyHGTOFDHASMIEGA-UHFFFAOYSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one (CID 103453009) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one is CCC(O)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one?
The InChIKey is HGTOFDHASMIEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-9(13)12(14)8-3-4-10-11(7-8)16-6-5-15-10/h3-4,7,9,13H,2,5-6H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one is sourced from PubChem (CID 103453009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).