2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione

C9H12O4 — CID 139540008

IUPAC2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(CC)(CC)OC1=O
InChIInChI=1S/C9H12O4/c1-4-9(5-2)12-7(10)6(3)8(11)13-9/h3-5H2,1-2H3
InChIKeyZVENGCZGSHGJLZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

About 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione

2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione (PubChem CID 139540008) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione
PubChem CID139540008
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(CC)(CC)OC1=O
InChIInChI=1S/C9H12O4/c1-4-9(5-2)12-7(10)6(3)8(11)13-9/h3-5H2,1-2H3
InChIKeyZVENGCZGSHGJLZ-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
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 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione (CID 139540008) is 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione is C=C1C(=O)OC(CC)(CC)OC1=O.
What is the InChIKey of 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione?
The InChIKey is ZVENGCZGSHGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(5-2)12-7(10)6(3)8(11)13-9/h3-5H2,1-2H3.
What are the key properties of 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione?
2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione has a molecular weight of 184.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-methylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).