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

C12H11O5- — CID 4102149

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)/p-1
InChIKeyLMDXEMFSAHAGGP-UHFFFAOYSA-M
MW235.21 g/mol
LogP0.17
Rot. Bonds4

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 4102149) has the molecular formula C12H11O5- and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID4102149
Molecular FormulaC12H11O5-
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)/p-1
InChIKeyLMDXEMFSAHAGGP-UHFFFAOYSA-M
XLogP0.17
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
CID 3468964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 4102149) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is O=C([O-])CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is LMDXEMFSAHAGGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O5/c13-9(2-4-12(14)15)8-1-3-10-11(7-8)17-6-5-16-10/h1,3,7H,2,4-6H2,(H,14,15)/p-1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 235.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 4102149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).