dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate

C13H18O7 — CID 135007420

IUPACdimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)/C=C1\COC(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O7/c1-5-19-10(14)6-9-7-20-8(2)13(9,11(15)17-3)12(16)18-4/h6,8H,5,7H2,1-4H3/b9-6+
InChIKeyAOKNWPKZWZWUBW-RMKNXTFCSA-N
MW286.28 g/mol
LogP0.23
Rot. Bonds4

About dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate

dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate (PubChem CID 135007420) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate
PubChem CID135007420
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namedimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)/C=C1\COC(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O7/c1-5-19-10(14)6-9-7-20-8(2)13(9,11(15)17-3)12(16)18-4/h6,8H,5,7H2,1-4H3/b9-6+
InChIKeyAOKNWPKZWZWUBW-RMKNXTFCSA-N
XLogP0.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate (CID 135007420) is dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate is CCOC(=O)/C=C1\COC(C)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate?
The InChIKey is AOKNWPKZWZWUBW-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-19-10(14)6-9-7-20-8(2)13(9,11(15)17-3)12(16)18-4/h6,8H,5,7H2,1-4H3/b9-6+.
What are the key properties of dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate?
dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate has a molecular weight of 286.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 135007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).