(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane

C13H20O2 — CID 143468347

IUPAC(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane
SMILESC/C=C\C=C1\C(=O)CCO\C1=C\C.CC
InChIInChI=1S/C11H14O2.C2H6/c1-3-5-6-9-10(12)7-8-13-11(9)4-2;1-2/h3-6H,7-8H2,1-2H3;1-2H3/b5-3-,9-6-,11-4+;
InChIKeyYCXYENHPCPMNRS-ROFOTKPFSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds1

About (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane

(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane (PubChem CID 143468347) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane.

Molecular Properties

Compound Name(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane
PubChem CID143468347
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane
SMILESC/C=C\C=C1\C(=O)CCO\C1=C\C.CC
InChIInChI=1S/C11H14O2.C2H6/c1-3-5-6-9-10(12)7-8-13-11(9)4-2;1-2/h3-6H,7-8H2,1-2H3;1-2H3/b5-3-,9-6-,11-4+;
InChIKeyYCXYENHPCPMNRS-ROFOTKPFSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane?
The IUPAC name of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane (CID 143468347) is (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane.
What is the SMILES notation for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane?
The canonical SMILES for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane is C/C=C\C=C1\C(=O)CCO\C1=C\C.CC.
What is the InChIKey of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane?
The InChIKey is YCXYENHPCPMNRS-ROFOTKPFSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-3-5-6-9-10(12)7-8-13-11(9)4-2;1-2/h3-6H,7-8H2,1-2H3;1-2H3/b5-3-,9-6-,11-4+;.
What are the key properties of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane?
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane has a molecular weight of 208.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one;ethane is sourced from PubChem (CID 143468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).