ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate

C13H18O7 — CID 146553249

IUPACethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C/C=C1\OC(CC)(C(=O)OCC)OC1=O
InChIInChI=1S/C13H18O7/c1-4-13(12(16)18-6-3)19-9(11(15)20-13)7-8-10(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyVFQICOSTGBMPBX-CLFYSBASSA-N
MW286.28 g/mol
LogP1.07
Rot. Bonds6

About ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate

ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate (PubChem CID 146553249) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate
PubChem CID146553249
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C/C=C1\OC(CC)(C(=O)OCC)OC1=O
InChIInChI=1S/C13H18O7/c1-4-13(12(16)18-6-3)19-9(11(15)20-13)7-8-10(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyVFQICOSTGBMPBX-CLFYSBASSA-N
XLogP1.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate (CID 146553249) is ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate is CCOC(=O)C/C=C1\OC(CC)(C(=O)OCC)OC1=O.
What is the InChIKey of ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate?
The InChIKey is VFQICOSTGBMPBX-CLFYSBASSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-13(12(16)18-6-3)19-9(11(15)20-13)7-8-10(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate?
ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(3-ethoxy-3-oxopropylidene)-2-ethyl-5-oxo-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 146553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).