(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione

C16H17NO2 — CID 129267272

IUPAC(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C(/C=C\C)=C/C=C)C(=O)/C1=C/C
InChIInChI=1S/C16H17NO2/c1-5-9-12(10-6-2)17-15(18)13(8-4)14(11-7-3)16(17)19/h5-11H,1,3H2,2,4H3/b10-6-,12-9+,13-8+,14-11+
InChIKeyWQYQFFIFXMKNEB-OMKFZMQUSA-N
MW255.32 g/mol
LogP3.06
Rot. Bonds4

About (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione

(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione (PubChem CID 129267272) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione
PubChem CID129267272
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C(/C=C\C)=C/C=C)C(=O)/C1=C/C
InChIInChI=1S/C16H17NO2/c1-5-9-12(10-6-2)17-15(18)13(8-4)14(11-7-3)16(17)19/h5-11H,1,3H2,2,4H3/b10-6-,12-9+,13-8+,14-11+
InChIKeyWQYQFFIFXMKNEB-OMKFZMQUSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione (CID 129267272) is (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione is C=C/C=C1/C(=O)N(C(/C=C\C)=C/C=C)C(=O)/C1=C/C.
What is the InChIKey of (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione?
The InChIKey is WQYQFFIFXMKNEB-OMKFZMQUSA-N. The full InChI is InChI=1S/C16H17NO2/c1-5-9-12(10-6-2)17-15(18)13(8-4)14(11-7-3)16(17)19/h5-11H,1,3H2,2,4H3/b10-6-,12-9+,13-8+,14-11+.
What are the key properties of (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione?
(3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione has a molecular weight of 255.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-prop-2-enylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 129267272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).