(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione

C11H12O3 — CID 142063294

IUPAC(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione
SMILESCC=CC/C=C1/C(=O)OC(=O)/C1=C/C
InChIInChI=1S/C11H12O3/c1-3-5-6-7-9-8(4-2)10(12)14-11(9)13/h3-5,7H,6H2,1-2H3/b5-3?,8-4+,9-7+
InChIKeyYWKDATNCGQESPR-UQCASGPDSA-N
MW192.21 g/mol
LogP1.91
Rot. Bonds2

About (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione

(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione (PubChem CID 142063294) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione
PubChem CID142063294
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione
SMILESCC=CC/C=C1/C(=O)OC(=O)/C1=C/C
InChIInChI=1S/C11H12O3/c1-3-5-6-7-9-8(4-2)10(12)14-11(9)13/h3-5,7H,6H2,1-2H3/b5-3?,8-4+,9-7+
InChIKeyYWKDATNCGQESPR-UQCASGPDSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione?
The IUPAC name of (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione (CID 142063294) is (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione.
What is the SMILES notation for (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione?
The canonical SMILES for (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione is CC=CC/C=C1/C(=O)OC(=O)/C1=C/C.
What is the InChIKey of (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione?
The InChIKey is YWKDATNCGQESPR-UQCASGPDSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-5-6-7-9-8(4-2)10(12)14-11(9)13/h3-5,7H,6H2,1-2H3/b5-3?,8-4+,9-7+.
What are the key properties of (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione?
(3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-4-pent-3-enylideneoxolane-2,5-dione is sourced from PubChem (CID 142063294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).