(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one

C15H22O2 — CID 138646693

IUPAC(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one
SMILESC/C=C1/C(=O)OCC/C1=C/C(=C\C)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-6-12(15(3,4)5)10-11-8-9-17-14(16)13(11)7-2/h6-7,10H,8-9H2,1-5H3/b11-10-,12-6+,13-7+
InChIKeyIHQBIFQEPATIID-VXBCHWBLSA-N
MW234.34 g/mol
LogP3.80
Rot. Bonds1

About (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one

(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one (PubChem CID 138646693) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one.

Molecular Properties

Compound Name(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one
PubChem CID138646693
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one
SMILESC/C=C1/C(=O)OCC/C1=C/C(=C\C)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-6-12(15(3,4)5)10-11-8-9-17-14(16)13(11)7-2/h6-7,10H,8-9H2,1-5H3/b11-10-,12-6+,13-7+
InChIKeyIHQBIFQEPATIID-VXBCHWBLSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one?
The IUPAC name of (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one (CID 138646693) is (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one.
What is the SMILES notation for (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one?
The canonical SMILES for (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one is C/C=C1/C(=O)OCC/C1=C/C(=C\C)C(C)(C)C.
What is the InChIKey of (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one?
The InChIKey is IHQBIFQEPATIID-VXBCHWBLSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-12(15(3,4)5)10-11-8-9-17-14(16)13(11)7-2/h6-7,10H,8-9H2,1-5H3/b11-10-,12-6+,13-7+.
What are the key properties of (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one?
(3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-4-[(E)-2-tert-butylbut-2-enylidene]-3-ethylideneoxan-2-one is sourced from PubChem (CID 138646693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).