dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate

C11H16O6 — CID 10657901

IUPACdimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate
SMILESC/C=C/C1OCCOC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-5-8-11(9(12)14-2,10(13)15-3)17-7-6-16-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyNONMUVSCQBCFMD-SNAWJCMRSA-N
MW244.24 g/mol
LogP0.06
Rot. Bonds3

About dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate

dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate (PubChem CID 10657901) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate
PubChem CID10657901
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate
SMILESC/C=C/C1OCCOC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-5-8-11(9(12)14-2,10(13)15-3)17-7-6-16-8/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyNONMUVSCQBCFMD-SNAWJCMRSA-N
XLogP0.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Diethyl 2-methoxy-2,5-dihydropyran-6,6-dicarboxylate
CID 12200212
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4-methyl-, diethyl ester
CID 565258
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
CID 134870960
[(2R,3S,6R)-3-acetyloxy-6-methyl-6-prop-2-enyl-2,3-dihydropyran-2-yl]methyl acetate
CID 134931444
[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate
CID 134931446

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate (CID 10657901) is dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate is C/C=C/C1OCCOC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate?
The InChIKey is NONMUVSCQBCFMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-5-8-11(9(12)14-2,10(13)15-3)17-7-6-16-8/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate?
dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate is sourced from PubChem (CID 10657901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).