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

C10H12O6 — CID 54712104

IUPAC5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H12O6/c1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14/h12H,4H2,1-3H3
InChIKeyRHAHRWVYXBXALZ-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.61
Rot. Bonds2

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

5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54712104) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54712104
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H12O6/c1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14/h12H,4H2,1-3H3
InChIKeyRHAHRWVYXBXALZ-UHFFFAOYSA-N
XLogP0.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54712104) is 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RHAHRWVYXBXALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14/h12H,4H2,1-3H3.
What are the key properties of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 228.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54712104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).