diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate

C14H20O4 — CID 23246569

IUPACdiethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2,5,9H,7-8,10-11H2,1,3-4H3/b9-5+
InChIKeyLUUGDRMBPJYHCT-WEVVVXLNSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds7

About diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 23246569) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID23246569
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2,5,9H,7-8,10-11H2,1,3-4H3/b9-5+
InChIKeyLUUGDRMBPJYHCT-WEVVVXLNSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate (CID 23246569) is diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is LUUGDRMBPJYHCT-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2,5,9H,7-8,10-11H2,1,3-4H3/b9-5+.
What are the key properties of diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 23246569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).