2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione

C13H18O8 — CID 129105041

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)CC(=O)O1.CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C7H10O4.C6H8O4/c1-4-5(8)10-7(2,3)11-6(4)9;1-6(2)9-4(7)3-5(8)10-6/h4H,1-3H3;3H2,1-2H3
InChIKeyOIHKBCBVRNEBNT-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.67
Rot. Bonds

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

2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione (PubChem CID 129105041) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
PubChem CID129105041
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)CC(=O)O1.CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C7H10O4.C6H8O4/c1-4-5(8)10-7(2,3)11-6(4)9;1-6(2)9-4(7)3-5(8)10-6/h4H,1-3H3;3H2,1-2H3
InChIKeyOIHKBCBVRNEBNT-UHFFFAOYSA-N
XLogP0.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione (CID 129105041) is 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)CC(=O)O1.CC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OIHKBCBVRNEBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C6H8O4/c1-4-5(8)10-7(2,3)11-6(4)9;1-6(2)9-4(7)3-5(8)10-6/h4H,1-3H3;3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione has a molecular weight of 302.28 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 129105041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).