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

C10H14O5 — CID 11042101

IUPAC2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
SMILESCC(=O)CCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-6(11)4-5-7-8(12)14-10(2,3)15-9(7)13/h7H,4-5H2,1-3H3
InChIKeyOPAKERNVOIXBSQ-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.81
Rot. Bonds3

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

2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione (PubChem CID 11042101) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
PubChem CID11042101
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
SMILESCC(=O)CCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5/c1-6(11)4-5-7-8(12)14-10(2,3)15-9(7)13/h7H,4-5H2,1-3H3
InChIKeyOPAKERNVOIXBSQ-UHFFFAOYSA-N
XLogP0.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-oxobutyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione (CID 11042101) is 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione is CC(=O)CCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione?
The InChIKey is OPAKERNVOIXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)4-5-7-8(12)14-10(2,3)15-9(7)13/h7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione has a molecular weight of 214.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).