ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate

C12H20O5 — CID 11139360

IUPACethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyMWOQBUJFQIEFDT-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate

ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 11139360) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
PubChem CID11139360
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyMWOQBUJFQIEFDT-UHFFFAOYSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate (CID 11139360) is ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate is CCOC(=O)CC1CC(CC=O)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is MWOQBUJFQIEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).