(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate

C10H14O6 — CID 54218784

IUPAC(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate
SMILESCCC1(CC)C(=O)OC(OC(C)=O)OC1=O
InChIInChI=1S/C10H14O6/c1-4-10(5-2)7(12)15-9(14-6(3)11)16-8(10)13/h9H,4-5H2,1-3H3
InChIKeyQBBIVKZBEOAKBZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.74
Rot. Bonds3

About (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate

(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate (PubChem CID 54218784) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate.

Molecular Properties

Compound Name(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate
PubChem CID54218784
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate
SMILESCCC1(CC)C(=O)OC(OC(C)=O)OC1=O
InChIInChI=1S/C10H14O6/c1-4-10(5-2)7(12)15-9(14-6(3)11)16-8(10)13/h9H,4-5H2,1-3H3
InChIKeyQBBIVKZBEOAKBZ-UHFFFAOYSA-N
XLogP0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate?
The IUPAC name of (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate (CID 54218784) is (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate.
What is the SMILES notation for (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate?
The canonical SMILES for (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate is CCC1(CC)C(=O)OC(OC(C)=O)OC1=O.
What is the InChIKey of (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate?
The InChIKey is QBBIVKZBEOAKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-10(5-2)7(12)15-9(14-6(3)11)16-8(10)13/h9H,4-5H2,1-3H3.
What are the key properties of (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate?
(5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate has a molecular weight of 230.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-diethyl-4,6-dioxo-1,3-dioxan-2-yl) acetate is sourced from PubChem (CID 54218784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).