5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H14O4 — CID 13347722

IUPAC5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CC(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-6(2)7-8(11)13-10(3,4)14-9(7)12/h5-7H,1H2,2-4H3
InChIKeyHRHPRLXLIRVQGH-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.26
Rot. Bonds2

About 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione

5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 13347722) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID13347722
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CC(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O4/c1-5-6(2)7-8(11)13-10(3,4)14-9(7)12/h5-7H,1H2,2-4H3
InChIKeyHRHPRLXLIRVQGH-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-but-3-en-2-yl-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-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 13347722) is 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione is C=CC(C)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HRHPRLXLIRVQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6(2)7-8(11)13-10(3,4)14-9(7)12/h5-7H,1H2,2-4H3.
What are the key properties of 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 198.22 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 13347722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).