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

C7H8O5 — CID 11137577

IUPAC5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CO)C(=O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3
InChIKeyDELRMBDZSMPFPS-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.26
Rot. Bonds

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

5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11137577) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11137577
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CO)C(=O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3
InChIKeyDELRMBDZSMPFPS-UHFFFAOYSA-N
XLogP0.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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'}

Analyze 5-(hydroxymethylidene)-2,2-dimethyl-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-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11137577) is 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CO)C(=O)O1.
What is the InChIKey of 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DELRMBDZSMPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3.
What are the key properties of 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 172.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11137577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).