bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate

C12H16O5 — CID 14982542

IUPACbis(prop-2-enyl) 2-ethyl-3-oxobutanedioate
SMILESC=CCOC(=O)C(=O)C(CC)C(=O)OCC=C
InChIInChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyWWKICSDWUQEHPP-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.04
Rot. Bonds8

About bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate

bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate (PubChem CID 14982542) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-ethyl-3-oxobutanedioate
PubChem CID14982542
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namebis(prop-2-enyl) 2-ethyl-3-oxobutanedioate
SMILESC=CCOC(=O)C(=O)C(CC)C(=O)OCC=C
InChIInChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyWWKICSDWUQEHPP-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate?
The IUPAC name of bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate (CID 14982542) is bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate is C=CCOC(=O)C(=O)C(CC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate?
The InChIKey is WWKICSDWUQEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate?
bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate has a molecular weight of 240.25 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-ethyl-3-oxobutanedioate is sourced from PubChem (CID 14982542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).