diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate

C13H19NO4 — CID 71769730

IUPACdiethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate
SMILESC=CCN/C=C(/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-4-9-14-10-11(13(16)18-6-3)7-8-12(15)17-5-2/h4,7-8,10,14H,1,5-6,9H2,2-3H3/b8-7+,11-10-
InChIKeyQFOPVLKKIJYFDP-LFOHPMNASA-N
MW253.30 g/mol
LogP1.33
Rot. Bonds8

About diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate

diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate (PubChem CID 71769730) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate
PubChem CID71769730
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namediethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate
SMILESC=CCN/C=C(/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-4-9-14-10-11(13(16)18-6-3)7-8-12(15)17-5-2/h4,7-8,10,14H,1,5-6,9H2,2-3H3/b8-7+,11-10-
InChIKeyQFOPVLKKIJYFDP-LFOHPMNASA-N
XLogP1.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate?
The IUPAC name of diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate (CID 71769730) is diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate.
What is the SMILES notation for diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate?
The canonical SMILES for diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate is C=CCN/C=C(/C=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate?
The InChIKey is QFOPVLKKIJYFDP-LFOHPMNASA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9-14-10-11(13(16)18-6-3)7-8-12(15)17-5-2/h4,7-8,10,14H,1,5-6,9H2,2-3H3/b8-7+,11-10-.
What are the key properties of diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate?
diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate has a molecular weight of 253.30 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4Z)-4-[(prop-2-enylamino)methylidene]pent-2-enedioate is sourced from PubChem (CID 71769730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).