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

C15H26O4 — CID 5385614

IUPACdiethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate
SMILESCCC/C=C/C(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-6-9-10-11-15(12(4)5,13(16)18-7-2)14(17)19-8-3/h10-12H,6-9H2,1-5H3/b11-10+
InChIKeyFHLNYKGFRSCCMP-ZHACJKMWSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds8

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

diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate (PubChem CID 5385614) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate
PubChem CID5385614
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate
SMILESCCC/C=C/C(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C15H26O4/c1-6-9-10-11-15(12(4)5,13(16)18-7-2)14(17)19-8-3/h10-12H,6-9H2,1-5H3/b11-10+
InChIKeyFHLNYKGFRSCCMP-ZHACJKMWSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
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)-pent-1-enyl]-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate (CID 5385614) is diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate is CCC/C=C/C(C(=O)OCC)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate?
The InChIKey is FHLNYKGFRSCCMP-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-9-10-11-15(12(4)5,13(16)18-7-2)14(17)19-8-3/h10-12H,6-9H2,1-5H3/b11-10+.
What are the key properties of diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate?
diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 5385614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).