[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate

C16H18O7 — CID 131846213

IUPAC[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)C(=O)c1cc2c(cc1OC(=O)C(C)(C)C)OCO2
InChIInChI=1S/C16H18O7/c1-5-20-14(18)13(17)9-6-11-12(22-8-21-11)7-10(9)23-15(19)16(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyOBLGWKSTNNZEFF-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.11
Rot. Bonds4

About [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate

[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate (PubChem CID 131846213) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
PubChem CID131846213
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
SMILESCCOC(=O)C(=O)c1cc2c(cc1OC(=O)C(C)(C)C)OCO2
InChIInChI=1S/C16H18O7/c1-5-20-14(18)13(17)9-6-11-12(22-8-21-11)7-10(9)23-15(19)16(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyOBLGWKSTNNZEFF-UHFFFAOYSA-N
XLogP2.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
CID 67387984
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
CID 117423972
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
CID 117429556
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327

Frequently Asked Questions

What is the IUPAC name of [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate (CID 131846213) is [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate is CCOC(=O)C(=O)c1cc2c(cc1OC(=O)C(C)(C)C)OCO2.
What is the InChIKey of [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is OBLGWKSTNNZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-5-20-14(18)13(17)9-6-11-12(22-8-21-11)7-10(9)23-15(19)16(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate?
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 322.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 131846213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).