diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate

C15H26O4 — CID 5381979

IUPACdiethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(/C=C/C(C)C)(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-7-18-13(16)15(12(5)6,10-9-11(3)4)14(17)19-8-2/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyDGTWAXDMBPEZCA-MDZDMXLPSA-N
MW270.37 g/mol
LogP2.97
Rot. Bonds7

About diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate

diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate (PubChem CID 5381979) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate
PubChem CID5381979
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(/C=C/C(C)C)(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-7-18-13(16)15(12(5)6,10-9-11(3)4)14(17)19-8-2/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyDGTWAXDMBPEZCA-MDZDMXLPSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.97
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate (CID 5381979) is diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate is CCOC(=O)C(/C=C/C(C)C)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate?
The InChIKey is DGTWAXDMBPEZCA-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-18-13(16)15(12(5)6,10-9-11(3)4)14(17)19-8-2/h9-12H,7-8H2,1-6H3/b10-9+.
What are the key properties of diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate?
diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 5381979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).