2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione

C14H20O6 — CID 11140619

IUPAC2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione
SMILESCC(=O)CCC1(CCC(C)=O)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H20O6/c1-9(15)5-7-14(8-6-10(2)16)11(17)19-13(3,4)20-12(14)18/h5-8H2,1-4H3
InChIKeyMGWVYYHAPNYWBY-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.55
Rot. Bonds6

About 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione (PubChem CID 11140619) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione
PubChem CID11140619
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione
SMILESCC(=O)CCC1(CCC(C)=O)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H20O6/c1-9(15)5-7-14(8-6-10(2)16)11(17)19-13(3,4)20-12(14)18/h5-8H2,1-4H3
InChIKeyMGWVYYHAPNYWBY-UHFFFAOYSA-N
XLogP1.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.55
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 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione (CID 11140619) is 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione is CC(=O)CCC1(CCC(C)=O)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione?
The InChIKey is MGWVYYHAPNYWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(15)5-7-14(8-6-10(2)16)11(17)19-13(3,4)20-12(14)18/h5-8H2,1-4H3.
What are the key properties of 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione has a molecular weight of 284.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,5-bis(3-oxobutyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11140619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).