diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate

C15H20O4 — CID 101259779

IUPACdiethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-4-10-15(13(16)18-5-2,14(17)19-6-3)11-9-12-7-8-12/h1,9H,5-8,10-11H2,2-3H3
InChIKeyBEGZIGBQGNJCCM-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds7

About diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate

diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate (PubChem CID 101259779) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
PubChem CID101259779
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-4-10-15(13(16)18-5-2,14(17)19-6-3)11-9-12-7-8-12/h1,9H,5-8,10-11H2,2-3H3
InChIKeyBEGZIGBQGNJCCM-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate (CID 101259779) is diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate is C#CCC(CC=C1CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The InChIKey is BEGZIGBQGNJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-10-15(13(16)18-5-2,14(17)19-6-3)11-9-12-7-8-12/h1,9H,5-8,10-11H2,2-3H3.
What are the key properties of diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101259779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).