2,2-dimethyl-(514C)1,3-dioxane-4,6-dione

C6H8O4 — CID 11367066

IUPAC2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)[14CH2]C(=O)O1
InChIInChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3/i3+2
InChIKeyGXHFUVWIGNLZSC-YZRHJBSPSA-N
MW146.12 g/mol
LogP0.21
Rot. Bonds

About 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione

2,2-dimethyl-(514C)1,3-dioxane-4,6-dione (PubChem CID 11367066) has the molecular formula C6H8O4 and a molecular weight of 146.12 g/mol. Its IUPAC name is 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
PubChem CID11367066
Molecular FormulaC6H8O4
Molecular Weight146.12 g/mol
Exact Mass146.05
IUPAC Name2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)[14CH2]C(=O)O1
InChIInChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3/i3+2
InChIKeyGXHFUVWIGNLZSC-YZRHJBSPSA-N
XLogP0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 50.21
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione (CID 11367066) is 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione is CC1(C)OC(=O)[14CH2]C(=O)O1.
What is the InChIKey of 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The InChIKey is GXHFUVWIGNLZSC-YZRHJBSPSA-N. The full InChI is InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3/i3+2.
What are the key properties of 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione has a molecular weight of 146.12 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-(514C)1,3-dioxane-4,6-dione is sourced from PubChem (CID 11367066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).