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

C12H16O6 — CID 158939792

IUPACethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC(=O)/C(=C/CC(C)=O)O1
InChIInChI=1S/C12H16O6/c1-4-12(11(15)16-5-2)17-9(10(14)18-12)7-6-8(3)13/h7H,4-6H2,1-3H3/b9-7-
InChIKeyDMLJGLDULKKFMY-CLFYSBASSA-N
MW256.25 g/mol
LogP1.09
Rot. Bonds5

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

ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate (PubChem CID 158939792) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate
PubChem CID158939792
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC(=O)/C(=C/CC(C)=O)O1
InChIInChI=1S/C12H16O6/c1-4-12(11(15)16-5-2)17-9(10(14)18-12)7-6-8(3)13/h7H,4-6H2,1-3H3/b9-7-
InChIKeyDMLJGLDULKKFMY-CLFYSBASSA-N
XLogP1.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate (CID 158939792) is ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate is CCOC(=O)C1(CC)OC(=O)/C(=C/CC(C)=O)O1.
What is the InChIKey of ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate?
The InChIKey is DMLJGLDULKKFMY-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-12(11(15)16-5-2)17-9(10(14)18-12)7-6-8(3)13/h7H,4-6H2,1-3H3/b9-7-.
What are the key properties of ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate?
ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-ethyl-4-oxo-5-(3-oxobutylidene)-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 158939792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).