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

C8H9O5+ — CID 123330136

IUPAC5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione
SMILES[CH2+]C1(C)OC(=O)C(=C(C)O)C(=O)O1
InChIInChI=1S/C8H8O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h2H2,1,3H3/p+1
InChIKeyZZYSNUGDFUNEMR-UHFFFAOYSA-O
MW185.15 g/mol
LogP0.47
Rot. Bonds

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

5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 123330136) has the molecular formula C8H9O5+ and a molecular weight of 185.15 g/mol. Its IUPAC name is 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione
PubChem CID123330136
Molecular FormulaC8H9O5+
Molecular Weight185.15 g/mol
Exact Mass185.04
IUPAC Name5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione
SMILES[CH2+]C1(C)OC(=O)C(=C(C)O)C(=O)O1
InChIInChI=1S/C8H8O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h2H2,1,3H3/p+1
InChIKeyZZYSNUGDFUNEMR-UHFFFAOYSA-O
XLogP0.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione (CID 123330136) is 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione is [CH2+]C1(C)OC(=O)C(=C(C)O)C(=O)O1.
What is the InChIKey of 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is ZZYSNUGDFUNEMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8O5/c1-4(9)5-6(10)12-8(2,3)13-7(5)11/h2H2,1,3H3/p+1.
What are the key properties of 5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione?
5-(1-hydroxyethylidene)-2-methyl-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 185.15 g/mol, XLogP of 0.47, 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-methyl-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123330136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).