prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate

C11H16O5 — CID 121223525

IUPACprop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate
SMILESC=CCOC(=O)C1(C)OC(C)(C)OCC1=O
InChIInChI=1S/C11H16O5/c1-5-6-14-9(13)11(4)8(12)7-15-10(2,3)16-11/h5H,1,6-7H2,2-4H3
InChIKeyZFEXBYDMHIAFOE-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds3

About prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate

prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate (PubChem CID 121223525) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate
PubChem CID121223525
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameprop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate
SMILESC=CCOC(=O)C1(C)OC(C)(C)OCC1=O
InChIInChI=1S/C11H16O5/c1-5-6-14-9(13)11(4)8(12)7-15-10(2,3)16-11/h5H,1,6-7H2,2-4H3
InChIKeyZFEXBYDMHIAFOE-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate?
The IUPAC name of prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate (CID 121223525) is prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate.
What is the SMILES notation for prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate?
The canonical SMILES for prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate is C=CCOC(=O)C1(C)OC(C)(C)OCC1=O.
What is the InChIKey of prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate?
The InChIKey is ZFEXBYDMHIAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-14-9(13)11(4)8(12)7-15-10(2,3)16-11/h5H,1,6-7H2,2-4H3.
What are the key properties of prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate?
prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2,4-trimethyl-5-oxo-1,3-dioxane-4-carboxylate is sourced from PubChem (CID 121223525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).