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

C8H10O5 — CID 54693142

IUPAC5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h9H,1-3H3
InChIKeyWIIDJHLROTYVRD-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.65
Rot. Bonds

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

5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54693142) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54693142
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h9H,1-3H3
InChIKeyWIIDJHLROTYVRD-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54693142) is 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WIIDJHLROTYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h9H,1-3H3.
What are the key properties of 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 186.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54693142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).