5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

C8H10O4 — CID 10975904

IUPAC5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5-6(9)11-8(2,3)12-7(5)10/h4H,1-3H3
InChIKeyAFEPREYEXLOTKD-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.77
Rot. Bonds

About 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10975904) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10975904
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5-6(9)11-8(2,3)12-7(5)10/h4H,1-3H3
InChIKeyAFEPREYEXLOTKD-UHFFFAOYSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10975904) is 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is CC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AFEPREYEXLOTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5-6(9)11-8(2,3)12-7(5)10/h4H,1-3H3.
What are the key properties of 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 170.16 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10975904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).