propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate

C11H18O4 — CID 137331633

IUPACpropan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate
SMILESC=CC1OCOC(C)C1C(=O)OC(C)C
InChIInChI=1S/C11H18O4/c1-5-9-10(8(4)13-6-14-9)11(12)15-7(2)3/h5,7-10H,1,6H2,2-4H3
InChIKeyXPUXOVHLPXAOLW-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds3

About propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate

propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate (PubChem CID 137331633) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate
PubChem CID137331633
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namepropan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate
SMILESC=CC1OCOC(C)C1C(=O)OC(C)C
InChIInChI=1S/C11H18O4/c1-5-9-10(8(4)13-6-14-9)11(12)15-7(2)3/h5,7-10H,1,6H2,2-4H3
InChIKeyXPUXOVHLPXAOLW-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate?
The IUPAC name of propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate (CID 137331633) is propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate is C=CC1OCOC(C)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is XPUXOVHLPXAOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9-10(8(4)13-6-14-9)11(12)15-7(2)3/h5,7-10H,1,6H2,2-4H3.
What are the key properties of propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate?
propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethenyl-6-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 137331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).