(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

C13H17NO2 — CID 155452990

IUPAC(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C(C)CC)C(=O)/C1=C/C
InChIInChI=1S/C13H17NO2/c1-5-8-11-10(7-3)12(15)14(13(11)16)9(4)6-2/h5,7-9H,1,6H2,2-4H3/b10-7+,11-8+
InChIKeyGJYAGOUGNURTGP-AMMQDNIMSA-N
MW219.28 g/mol
LogP2.21
Rot. Bonds3

About (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (PubChem CID 155452990) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
PubChem CID155452990
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C(C)CC)C(=O)/C1=C/C
InChIInChI=1S/C13H17NO2/c1-5-8-11-10(7-3)12(15)14(13(11)16)9(4)6-2/h5,7-9H,1,6H2,2-4H3/b10-7+,11-8+
InChIKeyGJYAGOUGNURTGP-AMMQDNIMSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (CID 155452990) is (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is C=C/C=C1/C(=O)N(C(C)CC)C(=O)/C1=C/C.
What is the InChIKey of (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The InChIKey is GJYAGOUGNURTGP-AMMQDNIMSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-8-11-10(7-3)12(15)14(13(11)16)9(4)6-2/h5,7-9H,1,6H2,2-4H3/b10-7+,11-8+.
What are the key properties of (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
(3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione has a molecular weight of 219.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-1-butan-2-yl-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 155452990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).