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

C13H14O5 — CID 55324018

IUPAC2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O5/c1-9(14)8-18-13(15)7-10-2-3-11-12(6-10)17-5-4-16-11/h2-3,6H,4-5,7-8H2,1H3
InChIKeyNQSKQCXWESKPTK-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.13
Rot. Bonds4

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

2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 55324018) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID55324018
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O5/c1-9(14)8-18-13(15)7-10-2-3-11-12(6-10)17-5-4-16-11/h2-3,6H,4-5,7-8H2,1H3
InChIKeyNQSKQCXWESKPTK-UHFFFAOYSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654312
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 98618660
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 4780735
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654320
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270
2-(4-propoxyphenoxy)ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324017
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55400918
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 9340301

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 55324018) is 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CC(=O)COC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is NQSKQCXWESKPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(14)8-18-13(15)7-10-2-3-11-12(6-10)17-5-4-16-11/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 250.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 55324018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).