diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate

C15H22O5 — CID 10989676

IUPACdiethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCOC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O5/c1-5-10-15(13(16)19-6-2,14(17)20-7-3)11-8-9-12-18-4/h5H,1,6-7,10-12H2,2-4H3
InChIKeyPLDOMEOQMQCEFR-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.72
Rot. Bonds8

About diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate

diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 10989676) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID10989676
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namediethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCOC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O5/c1-5-10-15(13(16)19-6-2,14(17)20-7-3)11-8-9-12-18-4/h5H,1,6-7,10-12H2,2-4H3
InChIKeyPLDOMEOQMQCEFR-UHFFFAOYSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate (CID 10989676) is diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#CCOC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is PLDOMEOQMQCEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-10-15(13(16)19-6-2,14(17)20-7-3)11-8-9-12-18-4/h5H,1,6-7,10-12H2,2-4H3.
What are the key properties of diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate?
diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 282.34 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methoxybut-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10989676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).