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

C12H18O5 — CID 54430561

IUPACethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate
SMILESCCOC(=O)C=C1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyWHDXDTAWHDKNFW-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.56
Rot. Bonds4

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

ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate (PubChem CID 54430561) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate
PubChem CID54430561
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate
SMILESCCOC(=O)C=C1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyWHDXDTAWHDKNFW-UHFFFAOYSA-N
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-ylidene]acetate?
The IUPAC name of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate (CID 54430561) is ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate is CCOC(=O)C=C1CC(CC=O)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate?
The InChIKey is WHDXDTAWHDKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-11(14)8-10-7-9(5-6-13)16-12(2,3)17-10/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate?
ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate has a molecular weight of 242.27 g/mol, XLogP of 1.56, 4 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-ylidene]acetate is sourced from PubChem (CID 54430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).