ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate

C10H14O5 — CID 12040395

IUPACethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O5/c1-4-13-8(11)5-7-6-9(12)15-10(2,3)14-7/h6H,4-5H2,1-3H3
InChIKeyXGMLYEIBKVCNST-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.13
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate

ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate (PubChem CID 12040395) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
PubChem CID12040395
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O5/c1-4-13-8(11)5-7-6-9(12)15-10(2,3)14-7/h6H,4-5H2,1-3H3
InChIKeyXGMLYEIBKVCNST-UHFFFAOYSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate (CID 12040395) is ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate is CCOC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
The InChIKey is XGMLYEIBKVCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-13-8(11)5-7-6-9(12)15-10(2,3)14-7/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate?
ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate has a molecular weight of 214.22 g/mol, XLogP of 1.13, 3 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-oxo-1,3-dioxin-4-yl)acetate is sourced from PubChem (CID 12040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).