diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate

C15H22O4 — CID 10858414

IUPACdiethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC#CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-6-9-10-15(11-12(4)5,13(16)18-7-2)14(17)19-8-3/h4,7-8,10-11H2,1-3,5H3
InChIKeyOJLDMAWDJIKYEK-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate

diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate (PubChem CID 10858414) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate
PubChem CID10858414
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC#CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-6-9-10-15(11-12(4)5,13(16)18-7-2)14(17)19-8-3/h4,7-8,10-11H2,1-3,5H3
InChIKeyOJLDMAWDJIKYEK-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
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-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate (CID 10858414) is diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate is C=C(C)CC(CC#CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is OJLDMAWDJIKYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-9-10-15(11-12(4)5,13(16)18-7-2)14(17)19-8-3/h4,7-8,10-11H2,1-3,5H3.
What are the key properties of diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate?
diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynyl-2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 10858414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).