5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione

C12H18O5 — CID 15355820

IUPAC5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESC=CC(OCC)C1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O5/c1-6-8(15-7-2)12(5)9(13)16-11(3,4)17-10(12)14/h6,8H,1,7H2,2-5H3
InChIKeyGOBCOMATHGWSER-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.42
Rot. Bonds4

About 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione

5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione (PubChem CID 15355820) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
PubChem CID15355820
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
SMILESC=CC(OCC)C1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O5/c1-6-8(15-7-2)12(5)9(13)16-11(3,4)17-10(12)14/h6,8H,1,7H2,2-5H3
InChIKeyGOBCOMATHGWSER-UHFFFAOYSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.42
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 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione (CID 15355820) is 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione is C=CC(OCC)C1(C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GOBCOMATHGWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-8(15-7-2)12(5)9(13)16-11(3,4)17-10(12)14/h6,8H,1,7H2,2-5H3.
What are the key properties of 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione?
5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione has a molecular weight of 242.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 15355820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).