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

C8H12O4 — CID 162700878

IUPAC2,5-diethyl-1,3-dioxane-4,6-dione
SMILESCCC1OC(=O)C(CC)C(=O)O1
InChIInChI=1S/C8H12O4/c1-3-5-7(9)11-6(4-2)12-8(5)10/h5-6H,3-4H2,1-2H3
InChIKeyTZTZGNXIHBNHHW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.85
Rot. Bonds2

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

2,5-diethyl-1,3-dioxane-4,6-dione (PubChem CID 162700878) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,5-diethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,5-diethyl-1,3-dioxane-4,6-dione
PubChem CID162700878
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,5-diethyl-1,3-dioxane-4,6-dione
SMILESCCC1OC(=O)C(CC)C(=O)O1
InChIInChI=1S/C8H12O4/c1-3-5-7(9)11-6(4-2)12-8(5)10/h5-6H,3-4H2,1-2H3
InChIKeyTZTZGNXIHBNHHW-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloxiran-2-one
CID 21297762
2-ethyl-1,3-dioxocane-4,8-dione
CID 154262703
4-ethyl-3-propyl-4H-1,2-oxazol-5-one
CID 45098999
(5S)-2-ethyl-5-(4-hydroxyphenyl)-1,3-dioxolan-4-one
CID 45094891
(3R,6R)-3,6-diethyloxan-2-one
CID 129383113
2-ethyl-6-hydroxy-1,3-dioxin-4-one
CID 121278242
(3aR,4R,6aR)-4-ethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-6-one
CID 11819270
(3S,5R)-5-ethyl-3-prop-2-enyloxolane-2,4-dione
CID 10329699
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,5-diethyl-1,3-dioxane-4,6-dione (CID 162700878) is 2,5-diethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,5-diethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,5-diethyl-1,3-dioxane-4,6-dione is CCC1OC(=O)C(CC)C(=O)O1.
What is the InChIKey of 2,5-diethyl-1,3-dioxane-4,6-dione?
The InChIKey is TZTZGNXIHBNHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-7(9)11-6(4-2)12-8(5)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-1,3-dioxane-4,6-dione?
2,5-diethyl-1,3-dioxane-4,6-dione has a molecular weight of 172.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 162700878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).